N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C25H26N4OS2 — CID 46580200

About N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46580200) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 46580200
• Molecular Formula: C25H26N4OS2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: CCc1ccc(C(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)c2cccs2)cc1
• InChI: InChI=1S/C25H26N4OS2/c1-3-18-9-11-19(12-10-18)23(21-8-5-15-32-21)26-22(30)13-14-29-24(27-28-25(29)31)20-7-4-6-17(2)16-20/h4-12,15-16,23H,3,13-14H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: YBFSWVYSTSJNAG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46580200) is N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCc1ccc(C(NC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)c2cccs2)cc1.

What is the InChIKey of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is YBFSWVYSTSJNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-3-18-9-11-19(12-10-18)23(21-8-5-15-32-21)26-22(30)13-14-29-24(27-28-25(29)31)20-7-4-6-17(2)16-20/h4-12,15-16,23H,3,13-14H2,1-2H3,(H,26,30)(H,28,31).

What are the key properties of N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 462.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46580200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).