2-[(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)methyl]butanedioic acid

• ChemBase ID: 125016
• Molecular Formular: C8H12N4O4
• Molecular Mass: 228.20528
• Monoisotopic Mass: 228.08585488
• SMILES: n1c(n(nc1C)CC(C(=O)O)CC(=O)O)N
• Canonical SMILES: Cc1nn(c(n1)N)CC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C8H12N4O4/c1-4-10-8(9)12(11-4)3-5(7(15)16)2-6(13)14/h5H,2-3H2,1H3,(H,13,14)(H,15,16)(H2,9,10,11)
• InChIKey: VWCNMLICEBTHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)methyl]butanedioic acid
• IUPAC Traditional name: 2-[(5-amino-3-methyl-1,2,4-triazol-1-yl)methyl]butanedioic acid
• Synonyms: 2-((5-amino-3-methyl-1H-1,2,4-triazol-1-yl)methyl)succinic acid

Database IDs

• PubChem SID: 162219369
• PubChem CID: 52997023

CALCULATED PROPERTIES

• Acid pKa: 3.1909819
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.1192262
• LogD (pH = 7.4): -6.2042136
• Log P: -1.9440708
• Molar Refractivity: 64.5585 cm^3
• Polarizability: 19.671824 Å^3
• Polar Surface Area: 131.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true