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

• ChemBase ID: 232669
• Molecular Formular: C14H12ClN3O2S
• Molecular Mass: 321.78198
• Monoisotopic Mass: 321.03387532
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)Cc1occc1
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H12ClN3O2S/c15-10-3-5-11(6-4-10)20-9-13-16-17-14(21)18(13)8-12-2-1-7-19-12/h1-7H,8-9H2,(H,17,21)
• InChIKey: JRPGHUSXFQSJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxymethyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenoxymethyl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-[(4-chlorophenoxy)methyl]-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04617313
• PubChem SID: 164288579
• PubChem CID: 3863971

CALCULATED PROPERTIES

• Acid pKa: 7.0472093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9124856
• LogD (pH = 7.4): 2.4470913
• Log P: 2.92419
• Molar Refractivity: 83.8199 cm^3
• Polarizability: 31.57233 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.228

Product Information

• Purity: 95%