2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

C21H21ClN6OS — CID 1173417

About 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 1173417) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
• PubChem CID: 1173417
• Molecular Formula: C21H21ClN6OS
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C
• InChI: InChI=1S/C21H21ClN6OS/c1-13-14(22)6-5-9-15(13)25-20(29)12-30-21-27-26-19(28(21)2)11-10-18-23-16-7-3-4-8-17(16)24-18/h3-9H,10-12H2,1-2H3,(H,23,24)(H,25,29)
• InChIKey: XVIZYNKOAUUIRB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide (CID 1173417) is 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C.

What is the InChIKey of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

The InChIKey is XVIZYNKOAUUIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-13-14(22)6-5-9-15(13)25-20(29)12-30-21-27-26-19(28(21)2)11-10-18-23-16-7-3-4-8-17(16)24-18/h3-9H,10-12H2,1-2H3,(H,23,24)(H,25,29).

What are the key properties of 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide?

2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 440.96 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 1173417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).