5-propyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 272768
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1n[nH]c(n1)CCC
• Canonical SMILES: CCCc1nnn[nH]1
• InChI: InChI=1S/C4H8N4/c1-2-3-4-5-7-8-6-4/h2-3H2,1H3,(H,5,6,7,8)
• InChIKey: JAHCQVVOKAFXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-propyl-1H-1,2,3,4-tetrazole
• Synonyms: 5-propyl-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11156013
• PubChem SID: 164328678
• PubChem CID: 223441

CALCULATED PROPERTIES

• Acid pKa: 5.077136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.037570722
• LogD (pH = 7.4): -1.0394193
• Log P: 0.49720487
• Molar Refractivity: 31.9872 cm^3
• Polarizability: 10.882903 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%