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

C19H20N4O3S2 — CID 55734434

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

N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 55734434) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 55734434
• Molecular Formula: C19H20N4O3S2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.10
• IUPAC Name: N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C19H20N4O3S2/c1-14-6-5-7-15(12-14)18-21-22-19(27)23(18)13-17(24)20-10-11-28(25,26)16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H,20,24)(H,22,27)
• InChIKey: STDJIXKKIXOAOT-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	2.51
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-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 55734434) is N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCS(=O)(=O)c2ccccc2)c1.

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

The InChIKey is STDJIXKKIXOAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-14-6-5-7-15(12-14)18-21-22-19(27)23(18)13-17(24)20-10-11-28(25,26)16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H,20,24)(H,22,27).

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

N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 416.53 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 55734434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).