(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H16ClFN4O — CID 2038045

IUPAC(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccc(F)cc2)C=C2Nc3ncnn3[C@H](c3ccc(Cl)cc3)[C@@H]12
InChIInChI=1S/C21H16ClFN4O/c22-15-5-1-13(2-6-15)20-19-17(26-21-24-11-25-27(20)21)9-14(10-18(19)28)12-3-7-16(23)8-4-12/h1-9,11,14,19-20H,10H2,(H,24,25,26)/t14-,19-,20-/m1/s1
InChIKeyJZVBIWFYGIHGLO-JSNMRZPZSA-N
MW394.84 g/mol
LogP4.34
Rot. Bonds2

About (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2038045) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2038045
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccc(F)cc2)C=C2Nc3ncnn3[C@H](c3ccc(Cl)cc3)[C@@H]12
InChIInChI=1S/C21H16ClFN4O/c22-15-5-1-13(2-6-15)20-19-17(26-21-24-11-25-27(20)21)9-14(10-18(19)28)12-3-7-16(23)8-4-12/h1-9,11,14,19-20H,10H2,(H,24,25,26)/t14-,19-,20-/m1/s1
InChIKeyJZVBIWFYGIHGLO-JSNMRZPZSA-N
XLogP4.34
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,8aS,9R)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2038049
(6S,8aS,9R)-9-(3,5-difluorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033706
(6S,8aR,9S)-9-(2-fluorophenyl)-6-(2-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2033781
(6S,8aR,9S)-9-(4-propan-2-ylphenyl)-6-thiophen-2-yl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2029973
9-(4-bromophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4195585
(6R,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135855456
propan-2-yl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4094481
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 170921533
(6S,8aR,9S)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035433
(6R,8aS,9R)-9-(furan-2-yl)-6-phenyl-2-(trifluoromethyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2035434
(6S,9R)-9-(4-fluorophenyl)-6-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611390

Frequently Asked Questions

What is the IUPAC name of (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2038045) is (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2ccc(F)cc2)C=C2Nc3ncnn3[C@H](c3ccc(Cl)cc3)[C@@H]12.
What is the InChIKey of (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is JZVBIWFYGIHGLO-JSNMRZPZSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c22-15-5-1-13(2-6-15)20-19-17(26-21-24-11-25-27(20)21)9-14(10-18(19)28)12-3-7-16(23)8-4-12/h1-9,11,14,19-20H,10H2,(H,24,25,26)/t14-,19-,20-/m1/s1.
What are the key properties of (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 394.84 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR,9S)-9-(4-chlorophenyl)-6-(4-fluorophenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2038045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).