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

• ChemBase ID: 261715
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: n1n[nH]c(n1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnn[nH]1
• InChI: InChI=1S/C6H10N4/c1-2-4-5(3-1)6-7-9-10-8-6/h5H,1-4H2,(H,7,8,9,10)
• InChIKey: ODXFXWYTQQRYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156010
• PubChem SID: 164317625
• PubChem CID: 19428340

CALCULATED PROPERTIES

• Acid pKa: 4.9605927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40673435
• LogD (pH = 7.4): -0.53207594
• Log P: 1.0210339
• Molar Refractivity: 39.3605 cm^3
• Polarizability: 13.824948 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%