ethyl 5-(propan-2-yl)-1,2,4-triazine-6-carboxylate

• ChemBase ID: 801520
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1ncnc(c1C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)c1nncnc1C(C)C
• InChI: InChI=1S/C9H13N3O2/c1-4-14-9(13)8-7(6(2)3)10-5-11-12-8/h5-6H,4H2,1-3H3
• InChIKey: QCPOVSSCYCPZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(propan-2-yl)-1,2,4-triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-isopropyl-1,2,4-triazine-6-carboxylate
• Synonyms: ETHYL 5-ISOPROPYL-1,2,4-TRIAZINE-6-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.990993
• LogD (pH = 7.4): 0.990993
• Log P: 0.990993
• Molar Refractivity: 52.7804 cm^3
• Polarizability: 19.42919 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%