4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile

C25H15ClN8 — CID 134381151

About 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile

4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile (PubChem CID 134381151) has the molecular formula C25H15ClN8 and a molecular weight of 462.90 g/mol. Its IUPAC name is 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
• PubChem CID: 134381151
• Molecular Formula: C25H15ClN8
• Molecular Weight: 462.90 g/mol
• Exact Mass: 462.11
• IUPAC Name: 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
• SMILES: Cc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2cccc(Cl)c12
• InChI: InChI=1S/C25H15ClN8/c1-14-32-24-18(25-30-13-31-33-25)10-16(15-5-7-28-17(9-15)12-27)11-22(24)34(14)21-6-8-29-20-4-2-3-19(26)23(20)21/h2-11,13H,1H3,(H,30,31,33)
• InChIKey: RLFZFJJLQWMUPL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.90
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile (CID 134381151) is 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile is Cc1nc2c(-c3ncn[nH]3)cc(-c3ccnc(C#N)c3)cc2n1-c1ccnc2cccc(Cl)c12.

What is the InChIKey of 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?

The InChIKey is RLFZFJJLQWMUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN8/c1-14-32-24-18(25-30-13-31-33-25)10-16(15-5-7-28-17(9-15)12-27)11-22(24)34(14)21-6-8-29-20-4-2-3-19(26)23(20)21/h2-11,13H,1H3,(H,30,31,33).

What are the key properties of 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile?

4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 462.90 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-chloroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134381151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).