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

• ChemBase ID: 27895
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1(c(nnc1CCc1ccccc1)S)C
• Canonical SMILES: Sc1nnc(n1C)CCc1ccccc1
• InChI: InChI=1S/C11H13N3S/c1-14-10(12-13-11(14)15)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)
• InChIKey: KISPWNDSNLAABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 663181-83-7
• MDL Number: MFCD03900478
• PubChem SID: 160991202
• PubChem CID: 675061

CALCULATED PROPERTIES

• Acid pKa: 8.041893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2957933
• LogD (pH = 7.4): 2.2118926
• Log P: 2.2974305
• Molar Refractivity: 65.3724 cm^3
• Polarizability: 24.21174 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false