methyl 7-[(E)-2-(dimethylamino)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 123267
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: c1(c(cnc2n1ncn2)C(=O)OC)/C=C/N(C)C
• Canonical SMILES: COC(=O)c1cnc2n(c1/C=C/N(C)C)ncn2
• InChI: InChI=1S/C11H13N5O2/c1-15(2)5-4-9-8(10(17)18-3)6-12-11-13-7-14-16(9)11/h4-7H,1-3H3/b5-4+
• InChIKey: OSJISBXNOUSEQZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[(E)-2-(dimethylamino)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-[(E)-2-(dimethylamino)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: (E)-methyl 7-(2-(dimethylamino)vinyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• PubChem SID: 162217620
• PubChem CID: 39000068

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.90608716
• LogD (pH = 7.4): 0.35275772
• Log P: 0.4607677
• Molar Refractivity: 78.8985 cm^3
• Polarizability: 24.339268 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true