5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27900
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)
• InChIKey: DWHZDECQMUUDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 312290-54-3
• MDL Number: MFCD01166508; MFCD01151910
• PubChem SID: 160991207
• PubChem CID: 695154

CALCULATED PROPERTIES

• Acid pKa: 8.272151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1957617
• LogD (pH = 7.4): 4.144011
• Log P: 4.1965337
• Molar Refractivity: 94.539 cm^3
• Polarizability: 32.197548 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.442

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%