(9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H17ClN4O2 — CID 135744452

IUPAC(9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1nc(-c3cccc(Cl)c3)nc1N2
InChIInChI=1S/C21H17ClN4O2/c22-14-4-1-3-13(11-14)20-24-21-23-16-5-2-6-17(28)18(16)19(26(21)25-20)12-7-9-15(27)10-8-12/h1,3-4,7-11,19,27H,2,5-6H2,(H,23,24,25)/t19-/m0/s1
InChIKeyBJFVUHCICJZWFF-IBGZPJMESA-N
MW392.85 g/mol
LogP4.33
Rot. Bonds2

About (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135744452) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135744452
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name(9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1nc(-c3cccc(Cl)c3)nc1N2
InChIInChI=1S/C21H17ClN4O2/c22-14-4-1-3-13(11-14)20-24-21-23-16-5-2-6-17(28)18(16)19(26(21)25-20)12-7-9-15(27)10-8-12/h1,3-4,7-11,19,27H,2,5-6H2,(H,23,24,25)/t19-/m0/s1
InChIKeyBJFVUHCICJZWFF-IBGZPJMESA-N
XLogP4.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4625266
4-[2-(3-hydroxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzonitrile
CID 135798929
2-(3,4-dimethoxyphenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135556447
2-(4-hydroxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685906
9-(4-chlorophenyl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685827
9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609122
(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753738
(9S)-2-(3-chlorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753746
9-(4-bromophenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553697
(9S)-2-(3-hydroxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136803131
2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765736
2-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135681341

Frequently Asked Questions

What is the IUPAC name of (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135744452) is (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1nc(-c3cccc(Cl)c3)nc1N2.
What is the InChIKey of (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BJFVUHCICJZWFF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-14-4-1-3-13(11-14)20-24-21-23-16-5-2-6-17(28)18(16)19(26(21)25-20)12-7-9-15(27)10-8-12/h1,3-4,7-11,19,27H,2,5-6H2,(H,23,24,25)/t19-/m0/s1.
What are the key properties of (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 392.85 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135744452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).