2-(1H-1,2,4-triazol-1-yl)pyridine-3-carbothioamide

• ChemBase ID: 281891
• Molecular Formular: C8H7N5S
• Molecular Mass: 205.23968
• Monoisotopic Mass: 205.04221625
• SMILES: c1(n2ncnc2)c(C(=S)N)cccn1
• Canonical SMILES: NC(=S)c1cccnc1n1cncn1
• InChI: InChI=1S/C8H7N5S/c9-7(14)6-2-1-3-11-8(6)13-5-10-4-12-13/h1-5H,(H2,9,14)
• InChIKey: IKKXFGBQJOUNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)pyridine-3-carbothioamide
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)pyridine-3-carbothioamide
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD09934805
• PubChem SID: 180667422
• PubChem CID: 24696176

CALCULATED PROPERTIES

• Acid pKa: 11.653351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48976657
• LogD (pH = 7.4): 0.48986036
• Log P: 0.48983967
• Molar Refractivity: 58.8197 cm^3
• Polarizability: 21.170116 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.195

Product Information

• Purity: 95%