3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1H-1,2,4-triazol-5-amine

• ChemBase ID: 39611
• Molecular Formular: C8H5ClF3N5S
• Molecular Mass: 295.6720096
• Monoisotopic Mass: 294.99062853
• SMILES: n1c(Sc2ncc(cc2Cl)C(F)(F)F)n[nH]c1N
• Canonical SMILES: Clc1cc(cnc1Sc1n[nH]c(n1)N)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3N5S/c9-4-1-3(8(10,11)12)2-14-5(4)18-7-15-6(13)16-17-7/h1-2H,(H3,13,15,16,17)
• InChIKey: WLSPTRSAYIHDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-2H-1,2,4-triazol-3-amine
• Synonyms: 5-Amino-3-[3-chloro-5-(trifluoromethyl)pyridin-2-ylthio]-1H-1,2,4-triazole; 3-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}-1H-1,2,4-triazol-5-amine; 3-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD00243559
• PubChem SID: 161002918
• PubChem CID: 1477086

CALCULATED PROPERTIES

• Acid pKa: 10.551543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.171434
• LogD (pH = 7.4): 3.1721365
• Log P: 3.172448
• Molar Refractivity: 64.6584 cm^3
• Polarizability: 22.547644 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 265 °C; 262-265°C

Safety Information

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

Product Information

• Purity: >95%