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

• ChemBase ID: 233521
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)Cc1occc1
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H10ClN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19)
• InChIKey: UVWPRSXBMKZBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04426471
• PubChem SID: 164289431
• PubChem CID: 2196049

CALCULATED PROPERTIES

• Acid pKa: 7.2462926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3015046
• LogD (pH = 7.4): 2.946933
• Log P: 3.3089921
• Molar Refractivity: 88.5187 cm^3
• Polarizability: 29.695654 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.501

Product Information

• Purity: 95%