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

• ChemBase ID: 12593
• Molecular Formular: C5H6N4O4
• Molecular Mass: 186.12554
• Monoisotopic Mass: 186.03890469
• SMILES: [nH]1c(=O)[nH]nc(c1=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H6N4O4/c10-2(11)1-6-3-4(12)7-5(13)9-8-3/h1H2,(H,6,8)(H,10,11)(H2,7,9,12,13)
• InChIKey: AKDVOVAHVTYWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00226337
• PubChem SID: 160975900
• PubChem CID: 1268759

CALCULATED PROPERTIES

• Acid pKa: 3.483335
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.9669828
• LogD (pH = 7.4): -5.5264034
• Log P: -1.9563142
• Molar Refractivity: 37.764 cm^3
• Polarizability: 14.430504 Å^3
• Polar Surface Area: 119.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false