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

• ChemBase ID: 101966
• Molecular Formular: C17H19N3OS
• Molecular Mass: 313.41726
• Monoisotopic Mass: 313.12488324
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H19N3OS/c1-17(2,3)13-8-6-12(7-9-13)15-18-19-16(22)20(15)11-14-5-4-10-21-14/h4-10H,11H2,1-3H3,(H,19,22)
• InChIKey: XOPAJNHNHTXVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-[4-(tert-butyl)phenyl]-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol; 5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 261946-00-3
• MDL Number: MFCD00177382
• PubChem SID: 162089202
• PubChem CID: 717131

CALCULATED PROPERTIES

• Acid pKa: 7.861053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2481236
• LogD (pH = 7.4): 4.126585
• Log P: 4.250004
• Molar Refractivity: 102.3798 cm^3
• Polarizability: 35.107227 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.612

Product Information

• Purity: 95%; 97%