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

• ChemBase ID: 115371
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: n1(c(nnn1)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nnnc1S
• InChI: InChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
• InChIKey: UFALKIBIWOKBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(4-methoxyphenyl)-1H-tetrazole-5-thiol; 1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol

Database IDs

• CAS Number: 13980-76-2
• MDL Number: MFCD01321180
• PubChem SID: 162100477
• PubChem CID: 695766

CALCULATED PROPERTIES

• Acid pKa: 7.3117924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6240594
• LogD (pH = 7.4): 1.3025836
• Log P: 1.6304561
• Molar Refractivity: 56.9392 cm^3
• Polarizability: 21.255371 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.125
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%; 95+%