Chemical : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(diethylamino)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
Casrn : 168152-89-4 |
MolName : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(diethylamino)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)- |
MolecularFormula : C26H29N9O |
Smiles : CCCC(N1NC(N(CC)CC)=NC1=N1)=C(Cc(cc2)ccc2-c(cccc2)c2-c2n[nH]nn2)C1=O |
InChI : InChI=1S/C26H29N9O/c1-4-9-22-21(24(36)27-25-28-26(31-35(22)25)34(5-2)6-3)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)23-29-32-33-30-23/h7-8,10-15H,4-6,9,16H2,1-3H3,(H,27,28,31,36)(H,29,30,32,33) |
InChIK : STOJFZHKRSTBNE-UHFFFAOYSA-N |
CanonicalSyTyLFy : b96362569bb09f77 |
TotalMolweight : 483.578 |
Molweight : 483.578 |
MonoisotopicMass : 483.249506 |
CLogP : 2.9958 |
CLogS : -7.579 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 375.88 |
Relative PSA : 0.27009 |
PolarSurfaceArea : 114.76 |
Druglikeness : -0.58371 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.47558 |
Molecular Complexity : 0.9395 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
2 Click to Load Molecule - (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(diethylamino)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
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