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

• ChemBase ID: 57249
• Molecular Formular: C6H6N6S
• Molecular Mass: 194.21704
• Monoisotopic Mass: 194.03746522
• SMILES: n1nc(n(c1c1nccnc1)N)S
• Canonical SMILES: Nn1c(S)nnc1c1cnccn1
• InChI: InChI=1S/C6H6N6S/c7-12-5(10-11-6(12)13)4-3-8-1-2-9-4/h1-3H,7H2,(H,11,13)
• InChIKey: WOWJJHXUUVZDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124991-69-1
• MDL Number: MFCD02258410
• PubChem SID: 162062012
• PubChem CID: 3005932

CALCULATED PROPERTIES

• Acid pKa: 7.271787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3255807
• LogD (pH = 7.4): -1.6670604
• Log P: -1.318542
• Molar Refractivity: 63.0227 cm^3
• Polarizability: 18.991735 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false