4-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 101594
• Molecular Formular: C13H10FN3S2
• Molecular Mass: 291.3670032
• Monoisotopic Mass: 291.03001756
• SMILES: n1(c(nnc1S)Cc1cscc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1Cc1ccsc1
• InChI: InChI=1S/C13H10FN3S2/c14-10-1-3-11(4-2-10)17-12(15-16-13(17)18)7-9-5-6-19-8-9/h1-6,8H,7H2,(H,16,18)
• InChIKey: POPZTVULKOVMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-fluorophenyl)-5-(3-thienylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 451502-02-6
• MDL Number: MFCD03406917
• PubChem SID: 162088601
• PubChem CID: 2815829

CALCULATED PROPERTIES

• Acid pKa: 7.43314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.869292
• LogD (pH = 7.4): 2.600676
• Log P: 2.8743
• Molar Refractivity: 88.1905 cm^3
• Polarizability: 29.275795 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%