2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetic acid

• ChemBase ID: 310472
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: c1([nH]c(nn1)CC(=O)O)C(N)C
• Canonical SMILES: CC(c1nnc([nH]1)CC(=O)O)N
• InChI: InChI=1S/C6H10N4O2/c1-3(7)6-8-4(9-10-6)2-5(11)12/h3H,2,7H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: CJWFEFUSFJUUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetic acid
• Synonyms: [5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetic acid

Database IDs

• CAS Number: 951625-86-8
• MDL Number: MFCD09055393

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5887249
• LogD (pH = 7.4): -3.6991725
• Log P: -3.5901349
• Molar Refractivity: 42.3081 cm^3
• Polarizability: 15.776185 Å^3
• Polar Surface Area: 104.89 Å^2