4-methyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27791
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c1(n(c(nn1)S)C)c1c(occ1)C
• Canonical SMILES: Cc1occc1c1nnc(n1C)S
• InChI: InChI=1S/C8H9N3OS/c1-5-6(3-4-12-5)7-9-10-8(13)11(7)2/h3-4H,1-2H3,(H,10,13)
• InChIKey: LMFWZVZTQLDDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 725218-31-5
• MDL Number: MFCD03423473
• PubChem SID: 160991098
• PubChem CID: 2063599

CALCULATED PROPERTIES

• Acid pKa: 7.558234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.256358
• LogD (pH = 7.4): 1.0421157
• Log P: 1.2600344
• Molar Refractivity: 64.3735 cm^3
• Polarizability: 20.00956 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.217

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%