4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 30579
• Molecular Formular: C7H7N5S
• Molecular Mass: 193.22898
• Monoisotopic Mass: 193.04221625
• SMILES: n1(c(nnc1S)c1cnccc1)N
• Canonical SMILES: Nn1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-2-1-3-9-4-5/h1-4H,8H2,(H,11,13)
• InChIKey: PMSNUXITFAAPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol; 4-amino-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol; 4-amino-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 78027-00-6
• MDL Number: MFCD00834356
• PubChem SID: 160993886
• PubChem CID: 853294

CALCULATED PROPERTIES

• Acid pKa: 7.5261683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50006646
• LogD (pH = 7.4): -0.71738666
• Log P: -0.48671988
• Molar Refractivity: 65.5516 cm^3
• Polarizability: 19.845636 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Partition Coefficient: -0.027
• Hydrophobicity(logP): 0.418

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%