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

• ChemBase ID: 309934
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1nn(cn1)CCN
• Canonical SMILES: NCCn1cnnn1
• InChI: InChI=1S/C3H7N5/c4-1-2-8-3-5-6-7-8/h3H,1-2,4H2
• InChIKey: ZGHVPBISEIPFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201937-23-6
• MDL Number: MFCD14644214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.444117
• LogD (pH = 7.4): -3.614761
• Log P: -1.4442722
• Molar Refractivity: 41.4844 cm^3
• Polarizability: 10.589747 Å^3
• Polar Surface Area: 69.62 Å^2