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

C21H17ClN4O2 — CID 136753738

IUPAC(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1Cl)n1nc(-c3cccc(O)c3)nc1N2
InChIInChI=1S/C21H17ClN4O2/c22-15-8-2-1-7-14(15)19-18-16(9-4-10-17(18)28)23-21-24-20(25-26(19)21)12-5-3-6-13(27)11-12/h1-3,5-8,11,19,27H,4,9-10H2,(H,23,24,25)/t19-/m0/s1
InChIKeyXFHDWEFUXFCEJF-IBGZPJMESA-N
MW392.85 g/mol
LogP4.33
Rot. Bonds2

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

(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136753738) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136753738
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name(9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccccc1Cl)n1nc(-c3cccc(O)c3)nc1N2
InChIInChI=1S/C21H17ClN4O2/c22-15-8-2-1-7-14(15)19-18-16(9-4-10-17(18)28)23-21-24-20(25-26(19)21)12-5-3-6-13(27)11-12/h1-3,5-8,11,19,27H,4,9-10H2,(H,23,24,25)/t19-/m0/s1
InChIKeyXFHDWEFUXFCEJF-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

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

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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
(9R)-9-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753756
(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
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
9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609122
(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
(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
9-(2-fluorophenyl)-2-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670421
2-(2-chlorophenyl)-9-(2-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135610253
methyl 9-(2-chlorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 3572320
9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135719495
9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824904

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (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) is (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@H](c1ccccc1Cl)n1nc(-c3cccc(O)c3)nc1N2.
What is the InChIKey of (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is XFHDWEFUXFCEJF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-15-8-2-1-7-14(15)19-18-16(9-4-10-17(18)28)23-21-24-20(25-26(19)21)12-5-3-6-13(27)11-12/h1-3,5-8,11,19,27H,4,9-10H2,(H,23,24,25)/t19-/m0/s1.
What are the key properties of (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(2-chlorophenyl)-2-(3-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 (9R)-9-(2-chlorophenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136753738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).