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

• ChemBase ID: 250711
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: n1(c(nnn1)S)C1CCCC1
• Canonical SMILES: Sc1nnnn1C1CCCC1
• InChI: InChI=1S/C6H10N4S/c11-6-7-8-9-10(6)5-3-1-2-4-5/h5H,1-4H2,(H,7,9,11)
• InChIKey: QAKFYVPOKBWZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03133497
• PubChem SID: 164306621
• PubChem CID: 729454

CALCULATED PROPERTIES

• Acid pKa: 7.514135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4808446
• LogD (pH = 7.4): 1.2495071
• Log P: 1.4848708
• Molar Refractivity: 57.4309 cm^3
• Polarizability: 16.90029 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.032

Product Information

• Purity: 95%