butyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]acetate

• ChemBase ID: 30057
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: [nH]1c(=O)c(n[nH]c1=O)NCC(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)CNc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H14N4O4/c1-2-3-4-17-6(14)5-10-7-8(15)11-9(16)13-12-7/h2-5H2,1H3,(H,10,12)(H2,11,13,15,16)
• InChIKey: KXHBPRXHBKVNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]acetate
• IUPAC Traditional name: butyl 2-[(3,5-dioxo-2,4-dihydro-1,2,4-triazin-6-yl)amino]acetate
• Synonyms: (3,5-Dioxo-2,3,4,5-tetrahydro-[1,2,4]triazin-6-ylamino)-acetic acid butyl ester

Database IDs

• MDL Number: MFCD00226038
• PubChem SID: 160993364
• PubChem CID: 1555501

CALCULATED PROPERTIES

• Acid pKa: 7.649931
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48955277
• LogD (pH = 7.4): -0.67731816
• Log P: -0.4865211
• Molar Refractivity: 56.4067 cm^3
• Polarizability: 21.842745 Å^3
• Polar Surface Area: 108.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false