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

C23H22N4O3 — CID 135609122

IUPAC9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc(O)c4)nn32)cc1
InChIInChI=1S/C23H22N4O3/c1-2-30-17-11-9-14(10-12-17)21-20-18(7-4-8-19(20)29)24-23-25-22(26-27(21)23)15-5-3-6-16(28)13-15/h3,5-6,9-13,21,28H,2,4,7-8H2,1H3,(H,24,25,26)
InChIKeyAJKZIBYFNJIGTJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.07
Rot. Bonds4

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

9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135609122) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135609122
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc(O)c4)nn32)cc1
InChIInChI=1S/C23H22N4O3/c1-2-30-17-11-9-14(10-12-17)21-20-18(7-4-8-19(20)29)24-23-25-22(26-27(21)23)15-5-3-6-16(28)13-15/h3,5-6,9-13,21,28H,2,4,7-8H2,1H3,(H,24,25,26)
InChIKeyAJKZIBYFNJIGTJ-UHFFFAOYSA-N
XLogP4.07
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135692961
9-(4-ethoxyphenyl)-2-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769983
(9R)-2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753733
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-(4-ethoxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799795
2-(4-tert-butylphenyl)-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135798935
(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-methoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796186
(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-(4-ethoxyphenyl)-9-(3-ethoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553764
(9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136718177
2-(3-chlorophenyl)-9-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4625266

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135609122) is 9-(4-ethoxyphenyl)-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 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc(O)c4)nn32)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is AJKZIBYFNJIGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-30-17-11-9-14(10-12-17)21-20-18(7-4-8-19(20)29)24-23-25-22(26-27(21)23)15-5-3-6-16(28)13-15/h3,5-6,9-13,21,28H,2,4,7-8H2,1H3,(H,24,25,26).
What are the key properties of 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 402.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135609122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).