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

C21H17ClN4O — CID 135787603

IUPAC(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)n1ncnc1N2
InChIInChI=1S/C21H17ClN4O/c22-16-9-5-4-8-15(16)20-19-17(25-21-23-12-24-26(20)21)10-14(11-18(19)27)13-6-2-1-3-7-13/h1-9,12,14,20H,10-11H2,(H,23,24,25)/t14-,20-/m1/s1
InChIKeyQVPYTQGIXUFFMQ-JLTOFOAXSA-N
MW376.85 g/mol
LogP4.35
Rot. Bonds2

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

(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135787603) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135787603
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)n1ncnc1N2
InChIInChI=1S/C21H17ClN4O/c22-16-9-5-4-8-15(16)20-19-17(25-21-23-12-24-26(20)21)10-14(11-18(19)27)13-6-2-1-3-7-13/h1-9,12,14,20H,10-11H2,(H,23,24,25)/t14-,20-/m1/s1
InChIKeyQVPYTQGIXUFFMQ-JLTOFOAXSA-N
XLogP4.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,9R)-9-(2-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676481
(6R,9R)-9-(2-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772308
9-(2-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859572
(6R,9S)-9-(2-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135879020
(6S,9R)-6-(4-fluorophenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772284
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676445
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247
9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4899853
(6S,9S)-9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552835
(6S,9S)-6-(4-fluorophenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772359
(6S,9R)-6-(4-fluorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554658
(6S,9S)-9-(3-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676474

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135787603) is (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccccc1Cl)n1ncnc1N2.
What is the InChIKey of (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QVPYTQGIXUFFMQ-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H17ClN4O/c22-16-9-5-4-8-15(16)20-19-17(25-21-23-12-24-26(20)21)10-14(11-18(19)27)13-6-2-1-3-7-13/h1-9,12,14,20H,10-11H2,(H,23,24,25)/t14-,20-/m1/s1.
What are the key properties of (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 376.85 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135787603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).