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

C19H17F3N4OS2 — CID 37154077

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (PubChem CID 37154077) has the molecular formula C19H17F3N4OS2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
• PubChem CID: 37154077
• Molecular Formula: C19H17F3N4OS2
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.08
• IUPAC Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2SCC(F)(F)F)c1
• InChI: InChI=1S/C19H17F3N4OS2/c1-12-5-4-6-13(9-12)17-24-25-18(28)26(17)10-16(27)23-14-7-2-3-8-15(14)29-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,25,28)
• InChIKey: BBMJQRJLMQCMKL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	5.21
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 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide?

The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide (CID 37154077) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide.

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

The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2SCC(F)(F)F)c1.

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

The InChIKey is BBMJQRJLMQCMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS2/c1-12-5-4-6-13(9-12)17-24-25-18(28)26(17)10-16(27)23-14-7-2-3-8-15(14)29-11-19(20,21)22/h2-9H,10-11H2,1H3,(H,23,27)(H,25,28).

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

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide has a molecular weight of 438.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 37154077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).