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

• ChemBase ID: 73377
• Molecular Formular: C8H9N3S2
• Molecular Mass: 211.30716
• Monoisotopic Mass: 211.0237893
• SMILES: n1c(n(c(n1)Cc1cscc1)C)S
• Canonical SMILES: Cn1c(nnc1S)Cc1cscc1
• InChI: InChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)4-6-2-3-13-5-6/h2-3,5H,4H2,1H3,(H,10,12)
• InChIKey: BKRQBMPAPNONKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(thiophen-3-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-(thien-3ylmethyl)-4H-1,2,4-triazole-3-thiol; 4-methyl-5-(3-thienylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 262610-50-4
• MDL Number: MFCD00832943
• PubChem SID: 162038297
• PubChem CID: 2737423

CALCULATED PROPERTIES

• Acid pKa: 7.687719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6303728
• LogD (pH = 7.4): 1.4610398
• Log P: 1.6333039
• Molar Refractivity: 57.8772 cm^3
• Polarizability: 21.121752 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Stench/Keep Cold

Product Information

• Purity: 97%