1-(3-chloropropyl)-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 308927
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: n1nn(c(n1)C)CCCCl
• Canonical SMILES: ClCCCn1nnnc1C
• InChI: InChI=1S/C5H9ClN4/c1-5-7-8-9-10(5)4-2-3-6/h2-4H2,1H3
• InChIKey: QDLVWAITKXNFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(3-chloropropyl)-5-methyl-1,2,3,4-tetrazole
• Synonyms: 1-(3-chloropropyl)-5-methyl-1H-tetrazole

Database IDs

• CAS Number: 870833-61-7
• MDL Number: MFCD12827506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20022543
• LogD (pH = 7.4): 0.20022601
• Log P: 0.20022602
• Molar Refractivity: 52.184 cm^3
• Polarizability: 14.535178 Å^3
• Polar Surface Area: 43.6 Å^2