1-benzyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 121148
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1(c(nnn1)N)Cc1ccccc1
• Canonical SMILES: Nc1nnnn1Cc1ccccc1
• InChI: InChI=1S/C8H9N5/c9-8-10-11-12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,12)
• InChIKey: CGGBUAWMFFPBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-benzyl-1,2,3,4-tetrazol-5-amine
• Synonyms: 1-benzyl-1H-tetrazol-5-amine

Database IDs

• PubChem SID: 162215501
• PubChem CID: 563074

CALCULATED PROPERTIES

• Acid pKa: 17.365242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93250823
• LogD (pH = 7.4): 0.9325089
• Log P: 0.9325089
• Molar Refractivity: 62.3209 cm^3
• Polarizability: 17.892372 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true