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

• ChemBase ID: 240972
• Molecular Formular: C8H9N5S
• Molecular Mass: 207.25556
• Monoisotopic Mass: 207.05786631
• SMILES: n1(c(nnc1S)c1cc(N)cnc1)C
• Canonical SMILES: Nc1cncc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C8H9N5S/c1-13-7(11-12-8(13)14)5-2-6(9)4-10-3-5/h2-4H,9H2,1H3,(H,12,14)
• InChIKey: ZKQIEPOVILUSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-aminopyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-aminopyridin-3-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-aminopyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD22421792
• PubChem SID: 164296882
• PubChem CID: 71756672

CALCULATED PROPERTIES

• Acid pKa: 7.7567344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1638224
• LogD (pH = 7.4): -0.2781069
• Log P: -0.12637074
• Molar Refractivity: 69.2539 cm^3
• Polarizability: 21.610323 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%