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

C21H17ClN4O2 — CID 135554674

IUPAC(6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1ccc(O)cc1)n1ncnc1N2
InChIInChI=1S/C21H17ClN4O2/c22-15-3-1-2-13(8-15)14-9-17-19(18(28)10-14)20(12-4-6-16(27)7-5-12)26-21(25-17)23-11-24-26/h1-8,11,14,20,27H,9-10H2,(H,23,24,25)/t14-,20+/m1/s1
InChIKeyBJXAUTYNWKEAGR-VLIAUNLRSA-N
MW392.85 g/mol
LogP4.05
Rot. Bonds2

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

(6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135554674) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is (6R,9S)-6-(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(6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135554674
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name(6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1ccc(O)cc1)n1ncnc1N2
InChIInChI=1S/C21H17ClN4O2/c22-15-3-1-2-13(8-15)14-9-17-19(18(28)10-14)20(12-4-6-16(27)7-5-12)26-21(25-17)23-11-24-26/h1-8,11,14,20,27H,9-10H2,(H,23,24,25)/t14-,20+/m1/s1
InChIKeyBJXAUTYNWKEAGR-VLIAUNLRSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,9S)-6-(3-chlorophenyl)-9-(4-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

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)-9-(3-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676474
(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135577519
(6R,9S)-9-(3-chlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766782
(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
(6S,9S)-6-(furan-2-yl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937585
(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-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787561
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426
(6S,9R)-9-(4-chlorophenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772299

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(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 (6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135554674) is (6R,9S)-6-(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 (6R,9S)-6-(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 (6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2cccc(Cl)c2)CC2=C1[C@H](c1ccc(O)cc1)n1ncnc1N2.
What is the InChIKey of (6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BJXAUTYNWKEAGR-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-15-3-1-2-13(8-15)14-9-17-19(18(28)10-14)20(12-4-6-16(27)7-5-12)26-21(25-17)23-11-24-26/h1-8,11,14,20,27H,9-10H2,(H,23,24,25)/t14-,20+/m1/s1.
What are the key properties of (6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6R,9S)-6-(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 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(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 135554674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).