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

• ChemBase ID: 144117
• Molecular Formular: C5H11N5
• Molecular Mass: 141.17434
• Monoisotopic Mass: 141.10144538
• SMILES: CCCCn1c(nnn1)N
• Canonical SMILES: CCCCn1nnnc1N
• InChI: InChI=1S/C5H11N5/c1-2-3-4-10-5(6)7-8-9-10/h2-4H2,1H3,(H2,6,7,9)
• InChIKey: DAFSTKDZKAGKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6280-31-5
• MDL Number: MFCD05625811
• PubChem SID: 162238334
• PubChem CID: 223446

CALCULATED PROPERTIES

• Acid pKa: 17.449133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5319341
• LogD (pH = 7.4): 0.53193474
• Log P: 0.5319348
• Molar Refractivity: 51.5819 cm^3
• Polarizability: 13.864724 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H11N5

DETAILS

Sigma Aldrich - CBR00570

Other Notes
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Legal Information
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