5-(chloromethyl)-1-(propan-2-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 267422
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: n1(c(nnn1)CCl)C(C)C
• Canonical SMILES: ClCc1nnnn1C(C)C
• InChI: InChI=1S/C5H9ClN4/c1-4(2)10-5(3-6)7-8-9-10/h4H,3H2,1-2H3
• InChIKey: XZEVUBFNZOPOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-(propan-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(chloromethyl)-1-isopropyl-1,2,3,4-tetrazole
• Synonyms: 5-(chloromethyl)-1-(propan-2-yl)-1H-1,2,3,4-tetrazole

Database IDs

• MDL Number: MFCD11107528
• PubChem SID: 164323332
• PubChem CID: 19600396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7865032
• LogD (pH = 7.4): 0.7865032
• Log P: 0.7865032
• Molar Refractivity: 51.8959 cm^3
• Polarizability: 14.608787 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%