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

• ChemBase ID: 239642
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: n1(c(nnc1S)c1c(Cl)cccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccccc1Cl
• InChI: InChI=1S/C13H10ClN3OS/c14-11-6-2-1-5-10(11)12-15-16-13(19)17(12)8-9-4-3-7-18-9/h1-7H,8H2,(H,16,19)
• InChIKey: HUECFYBUQDVQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364187
• PubChem SID: 164295552
• PubChem CID: 969833

CALCULATED PROPERTIES

• Acid pKa: 7.2620296
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3017883
• LogD (pH = 7.4): 2.9553263
• Log P: 3.3089921
• Molar Refractivity: 88.5187 cm^3
• Polarizability: 29.711147 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%