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

• ChemBase ID: 244119
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1(c(nnc1S)c1c(C)cccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccccc1C
• InChI: InChI=1S/C14H13N3OS/c1-10-5-2-3-7-12(10)13-15-16-14(19)17(13)9-11-6-4-8-18-11/h2-8H,9H2,1H3,(H,16,19)
• InChIKey: DAKNLYLTGOGIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380331
• PubChem SID: 164300029
• PubChem CID: 2466764

CALCULATED PROPERTIES

• Acid pKa: 7.7236586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2158175
• LogD (pH = 7.4): 3.0573466
• Log P: 3.2183688
• Molar Refractivity: 88.7551 cm^3
• Polarizability: 29.581242 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%