Chemical : (1,2,4)Triazolo(4,3-a)pyrimidine-3,7-dione, 1,2-dihydro-5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
Casrn : 168152-72-5 |
MolName : (1,2,4)Triazolo(4,3-a)pyrimidine-3,7-dione, 1,2-dihydro-5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)- |
MolecularFormula : C22H20N8O2 |
Smiles : CCCC(N(C(NN1)=N2)C1=O)=C(Cc(cc1)ccc1-c(cccc1)c1-c1n[nH]nn1)C2=O |
InChI : InChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29) |
InChIK : MGXXDVIOKXBGHT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8d959971eaf3ab7b |
TotalMolweight : 428.455 |
Molweight : 428.455 |
MonoisotopicMass : 428.170922 |
CLogP : 2.2918 |
CLogS : -7.428 |
H Acceptors : 10 |
H Donors : 3 |
TotalSurfaceArea : 319.78 |
Relative PSA : 0.34699 |
PolarSurfaceArea : 128.26 |
Druglikeness : -1.3888 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46875 |
Molecula Flexibility : 0.44578 |
Molecular Complexity : 0.9244 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
2 Click to Load Molecule - (1,2,4)Triazolo(4,3-a)pyrimidine-3,7-dione, 1,2-dihydro-5-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|