2-(1H-1,2,4-triazol-1-yl)pyridine-4-carbothioamide

• ChemBase ID: 256665
• Molecular Formular: C8H7N5S
• Molecular Mass: 205.23968
• Monoisotopic Mass: 205.04221625
• SMILES: n1(c2cc(C(=S)N)ccn2)ncnc1
• Canonical SMILES: NC(=S)c1ccnc(c1)n1cncn1
• InChI: InChI=1S/C8H7N5S/c9-8(14)6-1-2-11-7(3-6)13-5-10-4-12-13/h1-5H,(H2,9,14)
• InChIKey: PXGFGGIMMAZCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carbothioamide
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)pyridine-4-carbothioamide
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)pyridine-4-carbothioamide

Database IDs

• MDL Number: MFCD09933631
• PubChem SID: 164312575
• PubChem CID: 24695080

CALCULATED PROPERTIES

• Acid pKa: 12.087341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48976427
• LogD (pH = 7.4): 0.48984668
• Log P: 0.48983967
• Molar Refractivity: 58.8197 cm^3
• Polarizability: 21.165123 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%