[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone

C28H26N6O — CID 46045008

About [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 46045008) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
• PubChem CID: 46045008
• Molecular Formula: C28H26N6O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
• SMILES: Cc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)c5ccccc5)CC4)n23)cc1
• InChI: InChI=1S/C28H26N6O/c1-20-12-14-21(15-13-20)25-30-31-26-23-10-5-6-11-24(23)29-28(34(25)26)33-17-7-16-32(18-19-33)27(35)22-8-3-2-4-9-22/h2-6,8-15H,7,16-19H2,1H3
• InChIKey: KVIPIYWELZBCAH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone?

The IUPAC name of [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone (CID 46045008) is [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone.

What is the SMILES notation for [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone?

The canonical SMILES for [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone is Cc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)c5ccccc5)CC4)n23)cc1.

What is the InChIKey of [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone?

The InChIKey is KVIPIYWELZBCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-20-12-14-21(15-13-20)25-30-31-26-23-10-5-6-11-24(23)29-28(34(25)26)33-17-7-16-32(18-19-33)27(35)22-8-3-2-4-9-22/h2-6,8-15H,7,16-19H2,1H3.

What are the key properties of [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone?

[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 462.56 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 46045008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).