N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H22N6OS — CID 24554277

About N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24554277) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 24554277
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCn2c(C)nc3ccccc32)c1
• InChI: InChI=1S/C21H22N6OS/c1-14-6-5-7-16(12-14)20-24-25-21(29)27(20)13-19(28)22-10-11-26-15(2)23-17-8-3-4-9-18(17)26/h3-9,12H,10-11,13H2,1-2H3,(H,22,28)(H,25,29)
• InChIKey: ZFTSZTUMHXDDKL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24554277) is N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCn2c(C)nc3ccccc32)c1.

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

The InChIKey is ZFTSZTUMHXDDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-6-5-7-16(12-14)20-24-25-21(29)27(20)13-19(28)22-10-11-26-15(2)23-17-8-3-4-9-18(17)26/h3-9,12H,10-11,13H2,1-2H3,(H,22,28)(H,25,29).

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

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24554277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).