2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H23ClN4O2 — CID 135765736

About 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135765736) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135765736
• Molecular Formula: C24H23ClN4O2
• Molecular Weight: 434.93 g/mol
• Exact Mass: 434.15
• IUPAC Name: 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1
• InChI: InChI=1S/C24H23ClN4O2/c1-24(2)12-18-20(19(30)13-24)21(14-7-9-17(31-3)10-8-14)29-23(26-18)27-22(28-29)15-5-4-6-16(25)11-15/h4-11,21H,12-13H2,1-3H3,(H,26,27,28)
• InChIKey: JXTNOSQGQCMJAS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135765736) is 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1.

What is the InChIKey of 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is JXTNOSQGQCMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-24(2)12-18-20(19(30)13-24)21(14-7-9-17(31-3)10-8-14)29-23(26-18)27-22(28-29)15-5-4-6-16(25)11-15/h4-11,21H,12-13H2,1-3H3,(H,26,27,28).

What are the key properties of 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 434.93 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135765736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).