3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 307012
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1(nnnc1C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C8H8N4O/c1-6-9-10-11-12(6)7-3-2-4-8(13)5-7/h2-5,13H,1H3
• InChIKey: ZNAULYCHNQCCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 3-(5-methyl-1H-tetrazol-1-yl)phenol

Database IDs

• CAS Number: 157124-40-8
• MDL Number: MFCD08691474

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8301519
• LogD (pH = 7.4): 0.82879263
• Log P: 0.83016956
• Molar Refractivity: 49.4145 cm^3
• Polarizability: 18.035154 Å^3
• Polar Surface Area: 63.83 Å^2