4-amino-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71844
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n1(c(nnc1COc1ccccc1)S)N
• Canonical SMILES: Nn1c(COc2ccccc2)nnc1S
• InChI: InChI=1S/C9H10N4OS/c10-13-8(11-12-9(13)15)6-14-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,15)
• InChIKey: PKDBJOGLFPYJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(phenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol; 4-Amino-5-phenoxymethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 4461-15-8
• MDL Number: MFCD00269275
• PubChem SID: 162037203
• PubChem CID: 821638

CALCULATED PROPERTIES

• Acid pKa: 7.457259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34152916
• LogD (pH = 7.4): 0.08684287
• Log P: 0.3461506
• Molar Refractivity: 63.0097 cm^3
• Polarizability: 22.592123 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.394

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%