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

C27H30N4O3 — CID 135823237

IUPAC9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccccc2OCC)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C27H30N4O3/c1-5-33-18-13-11-17(12-14-18)25-29-26-28-20-15-27(3,4)16-21(32)23(20)24(31(26)30-25)19-9-7-8-10-22(19)34-6-2/h7-14,24H,5-6,15-16H2,1-4H3,(H,28,29,30)
InChIKeyZKZDOKMKAJGGLA-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.40
Rot. Bonds6

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

9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135823237) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135823237
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccccc2OCC)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C27H30N4O3/c1-5-33-18-13-11-17(12-14-18)25-29-26-28-20-15-27(3,4)16-21(32)23(20)24(31(26)30-25)19-9-7-8-10-22(19)34-6-2/h7-14,24H,5-6,15-16H2,1-4H3,(H,28,29,30)
InChIKeyZKZDOKMKAJGGLA-UHFFFAOYSA-N
XLogP5.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135670492
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135952057
(9S)-9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935429
2-(3,4-dimethylphenyl)-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765738
9-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135813581
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
2,9-bis(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769199
2-(4-ethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772504
9-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554035
9-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776169

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135823237) is 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(-c2nc3n(n2)C(c2ccccc2OCC)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is ZKZDOKMKAJGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-33-18-13-11-17(12-14-18)25-29-26-28-20-15-27(3,4)16-21(32)23(20)24(31(26)30-25)19-9-7-8-10-22(19)34-6-2/h7-14,24H,5-6,15-16H2,1-4H3,(H,28,29,30).
What are the key properties of 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 458.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135823237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).