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

• ChemBase ID: 86224
• Molecular Formular: C7H8N8S
• Molecular Mass: 236.25702
• Monoisotopic Mass: 236.0592633
• SMILES: n1(c2nncn2N)c(c(C#N)c(n1)SC)N
• Canonical SMILES: CSc1nn(c(c1C#N)N)c1nncn1N
• InChI: InChI=1S/C7H8N8S/c1-16-6-4(2-8)5(9)15(13-6)7-12-11-3-14(7)10/h3H,9-10H2,1H3
• InChIKey: ZHKYEAMIQSZXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728601
• PubChem SID: 162073340
• PubChem CID: 2798068

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.96224356
• LogD (pH = 7.4): -0.9620726
• Log P: -0.96207047
• Molar Refractivity: 65.7065 cm^3
• Polarizability: 21.806837 Å^3
• Polar Surface Area: 124.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true