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

C21H18N4O2 — CID 4899853

IUPAC9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccc(O)cc1)n1ncnc1N2
InChIInChI=1S/C21H18N4O2/c26-16-8-6-14(7-9-16)20-19-17(24-21-22-12-23-25(20)21)10-15(11-18(19)27)13-4-2-1-3-5-13/h1-9,12,15,20,26H,10-11H2,(H,22,23,24)
InChIKeyTXFTZALHYYOIAL-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.40
Rot. Bonds2

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

9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4899853) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4899853
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CC(c2ccccc2)CC2=C1C(c1ccc(O)cc1)n1ncnc1N2
InChIInChI=1S/C21H18N4O2/c26-16-8-6-14(7-9-16)20-19-17(24-21-22-12-23-25(20)21)10-15(11-18(19)27)13-4-2-1-3-5-13/h1-9,12,15,20,26H,10-11H2,(H,22,23,24)
InChIKeyTXFTZALHYYOIAL-UHFFFAOYSA-N
XLogP3.40
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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,9R)-6-(4-fluorophenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772284
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247
(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
(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-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426
(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
(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
(6S,9R)-6-(2-hydroxyphenyl)-9-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676454
(6S,9R)-9-phenyl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135795067
(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-(4-fluorophenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772359

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4899853) is 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CC(c2ccccc2)CC2=C1C(c1ccc(O)cc1)n1ncnc1N2.
What is the InChIKey of 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is TXFTZALHYYOIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-16-8-6-14(7-9-16)20-19-17(24-21-22-12-23-25(20)21)10-15(11-18(19)27)13-4-2-1-3-5-13/h1-9,12,15,20,26H,10-11H2,(H,22,23,24).
What are the key properties of 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 358.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4899853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).