7-amino-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 61152
• Molecular Formular: C7H6N6
• Molecular Mass: 174.16274
• Monoisotopic Mass: 174.06539422
• SMILES: n12c(nc(n2)C)ncc(c1N)C#N
• Canonical SMILES: Cc1nn2c(n1)ncc(c2N)C#N
• InChI: InChI=1S/C7H6N6/c1-4-11-7-10-3-5(2-8)6(9)13(7)12-4/h3H,9H2,1H3
• InChIKey: NKOVFQXEIJHBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC Traditional name: 7-amino-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• Synonyms: 7-Amino-2-methyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

Database IDs

• CAS Number: 896666-78-7
• MDL Number: MFCD08088404
• PubChem SID: 162026893
• PubChem CID: 16653167

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05009515
• LogD (pH = 7.4): -0.050089836
• Log P: -0.05008977
• Molar Refractivity: 57.9046 cm^3
• Polarizability: 16.322708 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false