1-(2-chloroethyl)-4-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

• ChemBase ID: 797156
• Molecular Formular: C5H9ClN4O
• Molecular Mass: 176.60416
• Monoisotopic Mass: 176.04648861
• SMILES: n1(nnn(c1=O)CC)CCCl
• Canonical SMILES: ClCCn1nnn(c1=O)CC
• InChI: InChI=1S/C5H9ClN4O/c1-2-9-5(11)10(4-3-6)8-7-9/h2-4H2,1H3
• InChIKey: CKOJGMKAXXTOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
• IUPAC Traditional name: 1-(2-chloroethyl)-4-ethyl-1,2,3,4-tetrazol-5-one
• Synonyms: 1-(2-Chloroethyl)-4-ethyl-1H-tetrazol-5(4H)-one

Database IDs

• CAS Number: 69049-03-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9642311
• LogD (pH = 7.4): 1.9642311
• Log P: 1.9642311
• Molar Refractivity: 44.8563 cm^3
• Polarizability: 15.270355 Å^3
• Polar Surface Area: 48.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%