2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-amine

• ChemBase ID: 307445
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1n[nH]c(n1)CCN
• Canonical SMILES: NCCc1nnn[nH]1
• InChI: InChI=1S/C3H7N5/c4-2-1-3-5-7-8-6-3/h1-2,4H2,(H,5,6,7,8)
• InChIKey: MZYXHLMULHPGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)ethanamine
• Synonyms: 2-(1H-tetrazol-5-yl)ethanamine

Database IDs

• CAS Number: 33876-24-3
• MDL Number: MFCD09971181

CALCULATED PROPERTIES

• Molar Refractivity: 30.8184 cm^3
• Polarizability: 10.590061 Å^3
• Polar Surface Area: 80.48 Å^2
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9304953
• LogD (pH = 7.4): -2.8805687
• Log P: -2.881461