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

• ChemBase ID: 307501
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: n1n[nH]c(n1)CCCN
• Canonical SMILES: NCCCc1nnn[nH]1
• InChI: InChI=1S/C4H9N5/c5-3-1-2-4-6-8-9-7-4/h1-3,5H2,(H,6,7,8,9)
• InChIKey: GKWCKCHEKRDLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.722134
• LogD (pH = 7.4): -2.5931404
• Log P: -2.5920997
• Molar Refractivity: 35.5734 cm^3
• Polarizability: 12.411483 Å^3
• Polar Surface Area: 80.48 Å^2