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

C26H24N6OS — CID 46045065

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

(2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 46045065) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 46045065
• Molecular Formula: C26H24N6OS
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.17
• IUPAC Name: (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
• SMILES: Cc1ccccc1C(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4cccs4)n23)CC1
• InChI: InChI=1S/C26H24N6OS/c1-18-8-2-3-9-19(18)25(33)30-13-7-14-31(16-15-30)26-27-21-11-5-4-10-20(21)23-28-29-24(32(23)26)22-12-6-17-34-22/h2-6,8-12,17H,7,13-16H2,1H3
• InChIKey: BXVZOMPOLNWMPT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 66.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (CID 46045065) is (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.

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

The canonical SMILES for (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is Cc1ccccc1C(=O)N1CCCN(c2nc3ccccc3c3nnc(-c4cccs4)n23)CC1.

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

The InChIKey is BXVZOMPOLNWMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-18-8-2-3-9-19(18)25(33)30-13-7-14-31(16-15-30)26-27-21-11-5-4-10-20(21)23-28-29-24(32(23)26)22-12-6-17-34-22/h2-6,8-12,17H,7,13-16H2,1H3.

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

(2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 468.59 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46045065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).