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

C26H28N4O2 — CID 135765738

About 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

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 (PubChem CID 135765738) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135765738
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: 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
• SMILES: COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccc(C)c(C)c3)nn21
• InChI: InChI=1S/C26H28N4O2/c1-15-10-11-17(12-16(15)2)24-28-25-27-19-13-26(3,4)14-20(31)22(19)23(30(25)29-24)18-8-6-7-9-21(18)32-5/h6-12,23H,13-14H2,1-5H3,(H,27,28,29)
• InChIKey: YZAATGGIIORWTJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccc(C)c(C)c3)nn21.

What is the InChIKey of 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?

The InChIKey is YZAATGGIIORWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-15-10-11-17(12-16(15)2)24-28-25-27-19-13-26(3,4)14-20(31)22(19)23(30(25)29-24)18-8-6-7-9-21(18)32-5/h6-12,23H,13-14H2,1-5H3,(H,27,28,29).

What are the key properties of 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?

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 has a molecular weight of 428.54 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135765738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).