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

C21H24N4OS2 — CID 18230089

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

N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 18230089) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 18230089
• Molecular Formula: C21H24N4OS2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.14
• IUPAC Name: N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: CCCc1n[nH]c(=S)n1CC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C21H24N4OS2/c1-4-5-19-23-24-21(27)25(19)13-20(26)22-16-7-10-17(11-8-16)28-18-9-6-14(2)15(3)12-18/h6-12H,4-5,13H2,1-3H3,(H,22,26)(H,24,27)
• InChIKey: XMKXFNYWHFLPPD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	5.30
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-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?

The IUPAC name of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 18230089) is N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

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

The canonical SMILES for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1.

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

The InChIKey is XMKXFNYWHFLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-4-5-19-23-24-21(27)25(19)13-20(26)22-16-7-10-17(11-8-16)28-18-9-6-14(2)15(3)12-18/h6-12H,4-5,13H2,1-3H3,(H,22,26)(H,24,27).

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

N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 18230089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).