3-[(difluoromethyl)sulfanyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine

• ChemBase ID: 232079
• Molecular Formular: C10H10F2N4OS
• Molecular Mass: 272.2744064
• Monoisotopic Mass: 272.0543384
• SMILES: n1(c(nnc1c1ccc(cc1)OC)SC(F)F)N
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1N)SC(F)F
• InChI: InChI=1S/C10H10F2N4OS/c1-17-7-4-2-6(3-5-7)8-14-15-10(16(8)13)18-9(11)12/h2-5,9H,13H2,1H3
• InChIKey: DXWVXFXXAWZCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(difluoromethyl)sulfanyl]-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-[(difluoromethyl)sulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
• Synonyms: 3-Difluoromethylsulfanyl-5-(4-methoxy-phenyl)-[1,2,4]triazol-4-ylamine

Database IDs

• MDL Number: MFCD04621552
• PubChem SID: 164287989
• PubChem CID: 2393657

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1678083
• LogD (pH = 7.4): 2.1678448
• Log P: 2.1678452
• Molar Refractivity: 79.0986 cm^3
• Polarizability: 24.641283 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.225

Product Information

• Purity: 95%