1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 86223
• Molecular Formular: C5H8N8S
• Molecular Mass: 212.23562
• Monoisotopic Mass: 212.0592633
• SMILES: n1(c2nncn2N)c(nc(n1)SC)N
• Canonical SMILES: CSc1nn(c(n1)N)c1nncn1N
• InChI: InChI=1S/C5H8N8S/c1-14-4-9-3(6)13(11-4)5-10-8-2-12(5)7/h2H,7H2,1H3,(H2,6,9,11)
• InChIKey: OXEYYBCHESLQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-(4-amino-1,2,4-triazol-3-yl)-5-(methylsulfanyl)-1,2,4-triazol-3-amine
• Synonyms: 1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylthio)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD00728600
• PubChem SID: 162073339
• PubChem CID: 2798065

CALCULATED PROPERTIES

• Acid pKa: 19.567314
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8257246
• LogD (pH = 7.4): -0.8254029
• Log P: -0.8253988
• Molar Refractivity: 59.0115 cm^3
• Polarizability: 19.130655 Å^3
• Polar Surface Area: 113.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true