3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 39994
• Molecular Formular: C10H9F3N4S
• Molecular Mass: 274.2654696
• Monoisotopic Mass: 274.05000197
• SMILES: n1c(n[nH]c1N)SCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: Nc1[nH]nc(n1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9-15-8(14)16-17-9/h1-4H,5H2,(H3,14,15,16,17)
• InChIKey: DUEZMVBYRDSPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-{[3-(Trifluoromethyl)benzyl]sulfanyl}-1H-1,2,4-triazol-5-amine; 5-Amino-3-[3-(trifluoromethyl)benzylthio]-1H-1,2,4-triazole 97%

Database IDs

• MDL Number: MFCD00141527
• PubChem SID: 161003301
• PubChem CID: 2777470

CALCULATED PROPERTIES

• Acid pKa: 10.888806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2502127
• LogD (pH = 7.4): 3.2516239
• Log P: 3.251781
• Molar Refractivity: 66.4336 cm^3
• Polarizability: 23.10739 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%