9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C30H28N4O3 — CID 4608861

IUPAC9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc(C2C3C(=O)CCC=C3Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1
InChIInChI=1S/C30H28N4O3/c1-2-36-26-18-22(16-17-25(26)37-19-20-10-5-3-6-11-20)28-27-23(14-9-15-24(27)35)31-30-32-29(33-34(28)30)21-12-7-4-8-13-21/h3-8,10-14,16-18,27-28H,2,9,15,19H2,1H3,(H,31,32,33)
InChIKeyYYFOALQIPKJYSL-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.80
Rot. Bonds7

About 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4608861) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4608861
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc(C2C3C(=O)CCC=C3Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1
InChIInChI=1S/C30H28N4O3/c1-2-36-26-18-22(16-17-25(26)37-19-20-10-5-3-6-11-20)28-27-23(14-9-15-24(27)35)31-30-32-29(33-34(28)30)21-12-7-4-8-13-21/h3-8,10-14,16-18,27-28H,2,9,15,19H2,1H3,(H,31,32,33)
InChIKeyYYFOALQIPKJYSL-UHFFFAOYSA-N
XLogP5.80
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(3-methoxy-4-phenylmethoxyphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4608860
(9R)-9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1188690
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765636
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765806
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
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135839046
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135548903
(8aS,9R)-2-benzylsulfanyl-9-(4-methylphenyl)-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2034941
9-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4830677
2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718839
7-(4-methoxy-3-phenylmethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575554
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551367

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4608861) is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3C(=O)CCC=C3Nc3nc(-c4ccccc4)nn32)ccc1OCc1ccccc1.
What is the InChIKey of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is YYFOALQIPKJYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-2-36-26-18-22(16-17-25(26)37-19-20-10-5-3-6-11-20)28-27-23(14-9-15-24(27)35)31-30-32-29(33-34(28)30)21-12-7-4-8-13-21/h3-8,10-14,16-18,27-28H,2,9,15,19H2,1H3,(H,31,32,33).
What are the key properties of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 492.58 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-6,7,8a,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4608861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).