2-[(5-amino-1H-1,2,4-triazol-1-yl)methyl]butanedioic acid

• ChemBase ID: 60944
• Molecular Formular: C7H10N4O4
• Molecular Mass: 214.1787
• Monoisotopic Mass: 214.07020482
• SMILES: n1(c(ncn1)N)CC(C(=O)O)CC(=O)O
• Canonical SMILES: Nc1ncnn1CC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C7H10N4O4/c8-7-9-3-10-11(7)2-4(6(14)15)1-5(12)13/h3-4H,1-2H2,(H,12,13)(H,14,15)(H2,8,9,10)
• InChIKey: HOZPQKAFTAJFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1H-1,2,4-triazol-1-yl)methyl]butanedioic acid
• IUPAC Traditional name: 2-[(5-amino-1,2,4-triazol-1-yl)methyl]butanedioic acid
• Synonyms: 2-[(5-Amino-1H-1,2,4-triazol-1-yl)methyl]-succinic acid; 2-((5-amino-1H-1,2,4-triazol-1-yl)methyl)succinic acid

Database IDs

• MDL Number: MFCD11982985
• PubChem SID: 162026685
• PubChem CID: 42648492

CALCULATED PROPERTIES

• Acid pKa: 3.0476542
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7891743
• LogD (pH = 7.4): -6.817616
• Log P: -2.5424104
• Molar Refractivity: 59.9341 cm^3
• Polarizability: 17.943745 Å^3
• Polar Surface Area: 131.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false