3-(difluoromethyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-amine

• ChemBase ID: 71750
• Molecular Formular: C4H6F2N4S
• Molecular Mass: 180.1790464
• Monoisotopic Mass: 180.02812365
• SMILES: n1(c(nnc1C(F)F)SC)N
• Canonical SMILES: CSc1nnc(n1N)C(F)F
• InChI: InChI=1S/C4H6F2N4S/c1-11-4-9-8-3(2(5)6)10(4)7/h2H,7H2,1H3
• InChIKey: LJWSXFAXCIECMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-amine
• IUPAC Traditional name: 3-(difluoromethyl)-5-(methylsulfanyl)-1,2,4-triazol-4-amine
• Synonyms: 3-(Difluoromethyl)-5-(methylthio)-4H-1,2,4-triazol-4-amine

Database IDs

• MDL Number: MFCD04969127
• PubChem SID: 162037154
• PubChem CID: 7017452

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.22106937
• Log P: -0.22106904
• Molar Refractivity: 41.9355 cm^3
• Polarizability: 13.905049 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22109538

PROPERTIES

Safety Information

• Storage Warning: IRRITANT