(2E)-3-(dimethylamino)-1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one

• ChemBase ID: 123266
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n12c(ncn2)ncc(c1C)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cnc2n(c1C)ncn2)C
• InChI: InChI=1S/C11H13N5O/c1-8-9(10(17)4-5-15(2)3)6-12-11-13-7-14-16(8)11/h4-7H,1-3H3/b5-4+
• InChIKey: KSQGCEDLPQANMB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}prop-2-en-1-one
• Synonyms: (E)-3-(dimethylamino)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 162217619
• PubChem CID: 39000062

CALCULATED PROPERTIES

• Acid pKa: 16.725182
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.32390806
• LogD (pH = 7.4): 0.2961567
• Log P: 0.3140894
• Molar Refractivity: 77.5096 cm^3
• Polarizability: 23.468575 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true