2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide

C28H30N4OS2 — CID 4752264

About 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide

2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 4752264) has the molecular formula C28H30N4OS2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
• PubChem CID: 4752264
• Molecular Formula: C28H30N4OS2
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
• SMILES: Cc1ccc(SCc2nn(CC(=O)N(c3ccccc3)C(C)C)c(=S)n2-c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H30N4OS2/c1-20(2)31(23-10-6-5-7-11-23)27(33)18-30-28(34)32(24-12-8-9-22(4)17-24)26(29-30)19-35-25-15-13-21(3)14-16-25/h5-17,20H,18-19H2,1-4H3
• InChIKey: MMZSVMKOEZUOBS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 43.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
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 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide (CID 4752264) is 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is Cc1ccc(SCc2nn(CC(=O)N(c3ccccc3)C(C)C)c(=S)n2-c2cccc(C)c2)cc1.

What is the InChIKey of 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?

The InChIKey is MMZSVMKOEZUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS2/c1-20(2)31(23-10-6-5-7-11-23)27(33)18-30-28(34)32(24-12-8-9-22(4)17-24)26(29-30)19-35-25-15-13-21(3)14-16-25/h5-17,20H,18-19H2,1-4H3.

What are the key properties of 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide?

2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 502.71 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-methylphenyl)-3-[(4-methylphenyl)sulfanylmethyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 4752264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).