5-(furan-2-yl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234128
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: n1(c(nnc1S)c1occc1)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nnc1c1ccco1)C
• InChI: InChI=1S/C10H13N3OS/c1-7(2)6-13-9(11-12-10(13)15)8-4-3-5-14-8/h3-5,7H,6H2,1-2H3,(H,12,15)
• InChIKey: CZOLJPVMCCCRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-furyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03467841
• PubChem SID: 164290038
• PubChem CID: 843761

CALCULATED PROPERTIES

• Acid pKa: 7.736277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2223506
• LogD (pH = 7.4): 2.0675597
• Log P: 2.2247775
• Molar Refractivity: 72.8455 cm^3
• Polarizability: 23.767721 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%