2-[3-(1H-1,2,4-triazol-1-yl)propanamido]propanoic acid

• ChemBase ID: 261426
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: n1cnn(c1)CCC(=O)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NC(=O)CCn1cncn1
• InChI: InChI=1S/C8H12N4O3/c1-6(8(14)15)11-7(13)2-3-12-5-9-4-10-12/h4-6H,2-3H2,1H3,(H,11,13)(H,14,15)
• InChIKey: OXRMNFNRNBJYAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172704
• PubChem SID: 164317336
• PubChem CID: 43211066

CALCULATED PROPERTIES

• Acid pKa: 3.394751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2822232
• LogD (pH = 7.4): -4.5312104
• Log P: -1.3791928
• Molar Refractivity: 62.2169 cm^3
• Polarizability: 19.203472 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -1.023

Product Information

• Purity: 95%