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

• ChemBase ID: 13184
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: n1(c(nnc1S)c1sccc1)C
• Canonical SMILES: Cn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
• InChIKey: GTZYOWSGQWQEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-(thien-2-yl)-4H-1,2,4-triazole-3-thiol; 4-methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol; 4-methyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 68744-66-1
• MDL Number: MFCD00085140
• PubChem SID: 160976491
• PubChem CID: 721926

CALCULATED PROPERTIES

• Acid pKa: 7.7722783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6951277
• LogD (pH = 7.4): 1.5506117
• Log P: 1.6973757
• Molar Refractivity: 63.6003 cm^3
• Polarizability: 20.041054 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.217

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%