2-amino-2-(1H-1,2,3,4-tetrazol-5-yl)acetic acid

• ChemBase ID: 129818
• Molecular Formular: C3H5N5O2
• Molecular Mass: 143.1041
• Monoisotopic Mass: 143.04432443
• SMILES: O=C(O)C(N)c1nnn[nH]1
• Canonical SMILES: OC(=O)C(c1nnn[nH]1)N
• InChI: InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H,9,10)(H,5,6,7,8)
• InChIKey: UKBRUIZWQZHXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1H-1,2,3,4-tetrazol-5-yl)acetic acid
• IUPAC Traditional name: amino(1H-1,2,3,4-tetrazol-5-yl)acetic acid
• Synonyms: Tetrazolylglycine

Database IDs

• CAS Number: 138199-51-6
• PubChem SID: 162224105
• PubChem CID: 126383
• CHEMBL: 140784
• Chemspider ID: 112321
• Wikipedia Title: Tetrazolylglycine

CALCULATED PROPERTIES

• Acid pKa: 0.9823669
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.3854203
• LogD (pH = 7.4): -5.5116053
• Log P: -3.8758693
• Molar Refractivity: 32.0991 cm^3
• Polarizability: 11.393604 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true