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

• ChemBase ID: 236548
• Molecular Formular: C13H15ClN4S
• Molecular Mass: 294.803
• Monoisotopic Mass: 294.07059518
• SMILES: n1(c(nnc1S)CN1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1CN1CCCC1
• InChI: InChI=1S/C13H15ClN4S/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: RWVSKUVJLSUWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358044
• PubChem SID: 164292458
• PubChem CID: 2513432

CALCULATED PROPERTIES

• Acid pKa: 7.6191382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5882808
• LogD (pH = 7.4): 1.606534
• Log P: 1.6075943
• Molar Refractivity: 91.9212 cm^3
• Polarizability: 31.45679 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%