N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H19ClN6OS — CID 24553375

About N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24553375) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 24553375
• Molecular Formula: C20H19ClN6OS
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.10
• IUPAC Name: N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCCn1cnc2ccccc21
• InChI: InChI=1S/C20H19ClN6OS/c21-15-8-6-14(7-9-15)19-24-25-20(29)27(19)12-18(28)22-10-3-11-26-13-23-16-4-1-2-5-17(16)26/h1-2,4-9,13H,3,10-12H2,(H,22,28)(H,25,29)
• InChIKey: KUESJQPWPBJYEK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24553375) is N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCCCn1cnc2ccccc21.

What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is KUESJQPWPBJYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6OS/c21-15-8-6-14(7-9-15)19-24-25-20(29)27(19)12-18(28)22-10-3-11-26-13-23-16-4-1-2-5-17(16)26/h1-2,4-9,13H,3,10-12H2,(H,22,28)(H,25,29).

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

N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 426.93 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(benzimidazol-1-yl)propyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24553375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).