4-(3-chlorophenyl)-5-(pyrrolidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249761
• Molecular Formular: C12H13ClN4S
• Molecular Mass: 280.77642
• Monoisotopic Mass: 280.05494512
• SMILES: n1(c(nnc1S)N1CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(S)nnc1N1CCCC1
• InChI: InChI=1S/C12H13ClN4S/c13-9-4-3-5-10(8-9)17-11(14-15-12(17)18)16-6-1-2-7-16/h3-5,8H,1-2,6-7H2,(H,15,18)
• InChIKey: HUUSRIDVGXDBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366314
• PubChem SID: 164305671
• PubChem CID: 4962660

CALCULATED PROPERTIES

• Acid pKa: 7.635982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9514482
• LogD (pH = 7.4): 2.7628496
• Log P: 2.9547
• Molar Refractivity: 87.9534 cm^3
• Polarizability: 29.242071 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.944

Product Information

• Purity: 95%