2-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol

• ChemBase ID: 13949
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(c2[nH]c(nn2)S)c(cccc1)O
• Canonical SMILES: Oc1ccccc1c1nnc([nH]1)S
• InChI: InChI=1S/C8H7N3OS/c12-6-4-2-1-3-5(6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
• InChIKey: CCAJTTYNVNCKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
• IUPAC Traditional name: 2-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
• Synonyms: 2-(5-Mercapto-4H-[1,2,4]triazol-3-yl)-phenol; 2-(5-Sulfanyl-4H-1,2,4-triazol-3-yl)phenol; 2-(5-mercapto-4H-1,2,4-triazol-3-yl)phenol

Database IDs

• CAS Number: 37536-29-1
• MDL Number: MFCD01049031
• PubChem SID: 160977256
• PubChem CID: 5465102

CALCULATED PROPERTIES

• Acid pKa: 7.612144
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.389753
• LogD (pH = 7.4): 1.14631
• Log P: 1.3929863
• Molar Refractivity: 63.7946 cm^3
• Polarizability: 20.206898 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.67

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%