Chemical : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(hydroxymethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
Casrn : 168152-84-9 |
MolName : (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(hydroxymethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)- |
MolecularFormula : C23H22N8O2 |
Smiles : CCCC(N1NC(CO)=NC1=N1)=C(Cc(cc2)ccc2-c(cccc2)c2-c2n[nH]nn2)C1=O |
InChI : InChI=1S/C23H22N8O2/c1-2-5-19-18(22(33)25-23-24-20(13-32)28-31(19)23)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-26-29-30-27-21/h3-4,6-11,32H,2,5,12-13H2,1H3,(H,24,25,28,33)(H,26,27,29,30) |
InChIK : JAORJSKECDGATP-UHFFFAOYSA-N |
CanonicalSyTyLFy : 78621460034dd8fa |
TotalMolweight : 442.482 |
Molweight : 442.482 |
MonoisotopicMass : 442.186572 |
CLogP : 1.2914 |
CLogS : -6.655 |
H Acceptors : 10 |
H Donors : 3 |
TotalSurfaceArea : 333.65 |
Relative PSA : 0.33289 |
PolarSurfaceArea : 131.75 |
Druglikeness : -1.8883 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51515 |
Molecula Flexibility : 0.45301 |
Molecular Complexity : 0.93194 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
2 Click to Load Molecule - (1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 2-(hydroxymethyl)-7-propyl-6-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-
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