1-[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]-3-(trichloroethenyl)urea

• ChemBase ID: 81341
• Molecular Formular: C7H8Cl3N5OS
• Molecular Mass: 316.59532
• Monoisotopic Mass: 314.95151394
• SMILES: n1c(n(C)nc1NC(=O)NC(=C(Cl)Cl)Cl)SC
• Canonical SMILES: CSc1nc(nn1C)NC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H8Cl3N5OS/c1-15-7(17-2)13-5(14-15)12-6(16)11-4(10)3(8)9/h1-2H3,(H2,11,12,14,16)
• InChIKey: KUYSPWZTXHTIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-[1-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]-3-(trichloroethenyl)urea
• Synonyms: N-[1-methyl-5-(methylthio)-1H-1,2,4-triazol-3-yl]-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00121225
• PubChem SID: 162068460
• PubChem CID: 2777209

CALCULATED PROPERTIES

• Acid pKa: 11.282247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9040935
• LogD (pH = 7.4): 2.9040418
• Log P: 2.9040942
• Molar Refractivity: 103.6921 cm^3
• Polarizability: 26.431076 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true