7-amino-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase ID: 123186
• Molecular Formular: C8H8N6O
• Molecular Mass: 204.18872
• Monoisotopic Mass: 204.07595891
• SMILES: n12c(nc(n2)COC)ncc(c1N)C#N
• Canonical SMILES: COCc1nn2c(n1)ncc(c2N)C#N
• InChI: InChI=1S/C8H8N6O/c1-15-4-6-12-8-11-3-5(2-9)7(10)14(8)13-6/h3H,4,10H2,1H3
• InChIKey: JLRWDMXYAXLBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217539
• PubChem CID: 28760741

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27965972
• LogD (pH = 7.4): -0.2796596
• Log P: -0.27965957
• Molar Refractivity: 64.358 cm^3
• Polarizability: 18.96496 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true