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

• ChemBase ID: 27777
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: n1(c(nnc1S)c1occc1)C
• Canonical SMILES: Cn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C7H7N3OS/c1-10-6(8-9-7(10)12)5-3-2-4-11-5/h2-4H,1H3,(H,9,12)
• InChIKey: DGJGYKBNBLOGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27106-14-5
• MDL Number: MFCD00052247
• PubChem SID: 160991084
• PubChem CID: 716733

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.4655957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97596633
• LogD (pH = 7.4): 0.7247783
• Log P: 0.9804743
• Molar Refractivity: 59.1013 cm^3
• Polarizability: 18.256926 Å^3
• Polar Surface Area: 43.85 Å^2

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.228

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%