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

C18H20N4O3 — CID 135713389

IUPAC9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(O)cc1)n1nc(CCCO)nc1N2
InChIInChI=1S/C18H20N4O3/c23-10-2-5-15-20-18-19-13-3-1-4-14(25)16(13)17(22(18)21-15)11-6-8-12(24)9-7-11/h6-9,17,23-24H,1-5,10H2,(H,19,20,21)
InChIKeyBACAVFXNRNBTNN-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.93
Rot. Bonds4

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

9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135713389) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135713389
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(O)cc1)n1nc(CCCO)nc1N2
InChIInChI=1S/C18H20N4O3/c23-10-2-5-15-20-18-19-13-3-1-4-14(25)16(13)17(22(18)21-15)11-6-8-12(24)9-7-11/h6-9,17,23-24H,1-5,10H2,(H,19,20,21)
InChIKeyBACAVFXNRNBTNN-UHFFFAOYSA-N
XLogP1.93
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-(4-fluorophenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135582208
2-(3-hydroxypropyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718812
2-(3-hydroxypropyl)-9-(5-methylfuran-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135748697
9-(4-fluorophenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135600813
(9S)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135913211
(9R)-2-benzylsulfanyl-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554684
(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
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
methyl 9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 135572637
methyl (9S)-9-(4-fluorophenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-2-carboxylate
CID 136853904
7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135713389) is 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-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)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(O)cc1)n1nc(CCCO)nc1N2.
What is the InChIKey of 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BACAVFXNRNBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-10-2-5-15-20-18-19-13-3-1-4-14(25)16(13)17(22(18)21-15)11-6-8-12(24)9-7-11/h6-9,17,23-24H,1-5,10H2,(H,19,20,21).
What are the key properties of 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 340.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135713389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).