2-[2-(1H-1,2,4-triazol-1-yl)acetamido]acetic acid

• ChemBase ID: 262235
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: n1cnn(CC(=O)NCC(=O)O)c1
• Canonical SMILES: OC(=O)CNC(=O)Cn1cncn1
• InChI: InChI=1S/C6H8N4O3/c11-5(8-1-6(12)13)2-10-4-7-3-9-10/h3-4H,1-2H2,(H,8,11)(H,12,13)
• InChIKey: JUKLRYHVSKOSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172669
• PubChem SID: 164318145
• PubChem CID: 28789448

CALCULATED PROPERTIES

• Acid pKa: 3.2077265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3049383
• LogD (pH = 7.4): -5.37739
• Log P: -2.27743
• Molar Refractivity: 53.0236 cm^3
• Polarizability: 15.591433 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -1.465

Product Information

• Purity: 95%