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

C31H30N4O3 — CID 135765636

IUPAC9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C)cc4)nn32)ccc1OCc1ccccc1
InChIInChI=1S/C31H30N4O3/c1-3-37-27-18-23(16-17-26(27)38-19-21-8-5-4-6-9-21)29-28-24(10-7-11-25(28)36)32-31-33-30(34-35(29)31)22-14-12-20(2)13-15-22/h4-6,8-9,12-18,29H,3,7,10-11,19H2,1-2H3,(H,32,33,34)
InChIKeyQYCWDOPZMMCPRD-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.25
Rot. Bonds7

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

9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135765636) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135765636
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C)cc4)nn32)ccc1OCc1ccccc1
InChIInChI=1S/C31H30N4O3/c1-3-37-27-18-23(16-17-26(27)38-19-21-8-5-4-6-9-21)29-28-24(10-7-11-25(28)36)32-31-33-30(34-35(29)31)22-14-12-20(2)13-15-22/h4-6,8-9,12-18,29H,3,7,10-11,19H2,1-2H3,(H,32,33,34)
InChIKeyQYCWDOPZMMCPRD-UHFFFAOYSA-N
XLogP6.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(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
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
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
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
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
2-(4-methylphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822988
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
(9R)-9-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135875492
9-(4-ethoxy-3-methoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135551326
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
2-(4-ethoxyphenyl)-9-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135799795
(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

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 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) is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(C)cc4)nn32)ccc1OCc1ccccc1.
What is the InChIKey of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is QYCWDOPZMMCPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-3-37-27-18-23(16-17-26(27)38-19-21-8-5-4-6-9-21)29-28-24(10-7-11-25(28)36)32-31-33-30(34-35(29)31)22-14-12-20(2)13-15-22/h4-6,8-9,12-18,29H,3,7,10-11,19H2,1-2H3,(H,32,33,34).
What are the key properties of 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 506.61 g/mol, XLogP of 6.25, 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-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135765636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).