4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28004
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1(c(nnc1S)C(Oc1ccccc1)C)C
• Canonical SMILES: CC(c1nnc(n1C)S)Oc1ccccc1
• InChI: InChI=1S/C11H13N3OS/c1-8(10-12-13-11(16)14(10)2)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,16)
• InChIKey: OBQMSUPVWZLDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-(1-phenoxyethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 669750-24-7
• MDL Number: MFCD04057781
• PubChem SID: 160991311
• PubChem CID: 2948377

CALCULATED PROPERTIES

• Acid pKa: 7.6925855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.101496
• LogD (pH = 7.4): 1.9334849
• Log P: 2.1041899
• Molar Refractivity: 66.5055 cm^3
• Polarizability: 25.04502 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false