1-methyl-N-(prop-2-en-1-yl)-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 279101
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: c1(n(nnn1)C)NCC=C
• Canonical SMILES: C=CCNc1nnnn1C
• InChI: InChI=1S/C5H9N5/c1-3-4-6-5-7-8-9-10(5)2/h3H,1,4H2,2H3,(H,6,7,9)
• InChIKey: MMOKOESRYNQMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(prop-2-en-1-yl)-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-methyl-N-(prop-2-en-1-yl)-1,2,3,4-tetrazol-5-amine
• Synonyms: N-allyl-1-methyl-1H-tetrazol-5-amine

Database IDs

• MDL Number: MFCD18275818
• PubChem SID: 164335011
• PubChem CID: 54595140

CALCULATED PROPERTIES

• Acid pKa: 15.67291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2409891
• LogD (pH = 7.4): 0.24098966
• Log P: 0.24098966
• Molar Refractivity: 52.3644 cm^3
• Polarizability: 13.614661 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%