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

• ChemBase ID: 261683
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1n[nH]c(n1)CC
• Canonical SMILES: CCc1nnn[nH]1
• InChI: InChI=1S/C3H6N4/c1-2-3-4-6-7-5-3/h2H2,1H3,(H,4,5,6,7)
• InChIKey: KYRMPMCAOPMOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16687-59-5
• MDL Number: MFCD11155436
• PubChem SID: 164317593
• PubChem CID: 223464

CALCULATED PROPERTIES

• Acid pKa: 5.093565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47125798
• LogD (pH = 7.4): -1.4813496
• Log P: 0.052636217
• Molar Refractivity: 27.3862 cm^3
• Polarizability: 9.063416 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.335

Product Information

• Purity: 95%