methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate

• ChemBase ID: 124774
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1c(n[nH]c1CCC(=O)OC)N
• Canonical SMILES: COC(=O)CCc1nc(n[nH]1)N
• InChI: InChI=1S/C6H10N4O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10)
• InChIKey: JREHLHUSMGLOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(5-amino-2H-1,2,4-triazol-3-yl)propanoate
• Synonyms: methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate

Database IDs

• PubChem SID: 162219127
• PubChem CID: 51138333

CALCULATED PROPERTIES

• Acid pKa: 12.732702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46556562
• LogD (pH = 7.4): -0.46541217
• Log P: -0.46540824
• Molar Refractivity: 43.669 cm^3
• Polarizability: 15.64206 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true