[Synonyms]
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: (6S,8aS,9R)-6-(4-chlorophenyl)-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,
4]triazolo[5,1-b]quinazolin-8-one
Canonical SMILES: C1C(C=C2C(C1=O)C(N3C(=NC=N3)N2)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
Isomeric SMILES: C1[C@@H](C=C2[C@@H](C1=O)[C@@H](N3C(=NC=N3)N2)C4=CC=CC=C4)C5=CC=C(C=C5)
Cl
InChI: InChI=1/C21H17ClN4O/c22-16-8-6-13(7-9-16)15-10-17-19(18(27)11-15)20(14-
4-2-1-3-5-14)26-21(25-17)23-12-24-26/h1-10,12,15,19-20H,11H2,(H,23,24,
25)/f/h25H
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 376.83888 [g/mol] |
| Molecular Formula | C21H17ClN4O |
| XLogP | 2.3 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 2 |
| Tautomer Count | 18 |
| Exact Mass | 376.109089 |
| MonoIsotopic Mass | 376.109089 |
| Topological Polar Surface Area | 59.8 |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 597 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 3 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: (6S,8aS,9R)-6-(4-chlorophenyl)-9-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,
4]triazolo[5,1-b]quinazolin-8-one
Canonical SMILES: C1C(C=C2C(C1=O)C(N3C(=NC=N3)N2)C4=CC=CC=C4)C5=CC=C(C=C5)Cl
Isomeric SMILES: C1[C@@H](C=C2[C@@H](C1=O)[C@@H](N3C(=NC=N3)N2)C4=CC=CC=C4)C5=CC=C(C=C5)
Cl
InChI: InChI=1/C21H17ClN4O/c22-16-8-6-13(7-9-16)15-10-17-19(18(27)11-15)20(14-
4-2-1-3-5-14)26-21(25-17)23-12-24-26/h1-10,12,15,19-20H,11H2,(H,23,24,
25)/f/h25H
