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

• ChemBase ID: 86218
• Molecular Formular: C6H6N8
• Molecular Mass: 190.16544
• Monoisotopic Mass: 190.07154223
• SMILES: n1(c2nncn2N)c(c(C#N)cn1)N
• Canonical SMILES: N#Cc1cnn(c1N)c1nncn1N
• InChI: InChI=1S/C6H6N8/c7-1-4-2-11-14(5(4)8)6-12-10-3-13(6)9/h2-3H,8-9H2
• InChIKey: FPPWEOPSCGLUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662541
• PubChem SID: 162073334
• PubChem CID: 2798039

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1849597
• LogD (pH = 7.4): -2.184748
• Log P: -2.184745
• Molar Refractivity: 52.6341 cm^3
• Polarizability: 16.924337 Å^3
• Polar Surface Area: 124.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true