1-(4-butylphenyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 230102
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: n1(c(nnn1)S)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1nnnc1S
• InChI: InChI=1S/C11H14N4S/c1-2-3-4-9-5-7-10(8-6-9)15-11(16)12-13-14-15/h5-8H,2-4H2,1H3,(H,12,14,16)
• InChIKey: NWIVURKKUPQJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(4-butylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(4-Butyl-phenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD03154352
• PubChem SID: 164286012
• PubChem CID: 2349017

CALCULATED PROPERTIES

• Acid pKa: 7.638955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6322305
• LogD (pH = 7.4): 3.4467592
• Log P: 3.6352546
• Molar Refractivity: 69.3202 cm^3
• Polarizability: 26.015638 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.969

Product Information

• Purity: 95%