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

• ChemBase ID: 27926
• Molecular Formular: C8H9N3S2
• Molecular Mass: 211.30716
• Monoisotopic Mass: 211.0237893
• SMILES: n1(c(nnc1S)Cc1sccc1)C
• Canonical SMILES: Cn1c(nnc1S)Cc1cccs1
• InChI: InChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12)
• InChIKey: YETVNCCVPUJBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667435-87-2
• MDL Number: MFCD03407816
• PubChem SID: 160991233
• PubChem CID: 963093

CALCULATED PROPERTIES

• Acid pKa: 7.6873603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7628564
• LogD (pH = 7.4): 1.5933642
• Log P: 1.7657433
• Molar Refractivity: 57.6613 cm^3
• Polarizability: 21.123693 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 161°C
• Hydrophobicity(logP): 1.457

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%