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

• ChemBase ID: 234343
• Molecular Formular: C13H15FN4S
• Molecular Mass: 278.3484032
• Monoisotopic Mass: 278.10014572
• SMILES: n1(c(nnc1S)CN1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1CN1CCCC1
• InChI: InChI=1S/C13H15FN4S/c14-10-3-5-11(6-4-10)18-12(15-16-13(18)19)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2,(H,16,19)
• InChIKey: UAPLPNZCZVOQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357405
• PubChem SID: 164290253
• PubChem CID: 4992861

CALCULATED PROPERTIES

• Acid pKa: 7.609955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2559516
• LogD (pH = 7.4): 1.2366036
• Log P: 1.2471755
• Molar Refractivity: 87.3328 cm^3
• Polarizability: 29.25958 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%