4-ethyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27902
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: n1(c(nnc1S)c1ccc(cc1)C(C)C)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H17N3S/c1-4-16-12(14-15-13(16)17)11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H,15,17)
• InChIKey: DNADHHDEAPRXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[4-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(4-isopropylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 669729-27-5
• MDL Number: MFCD04058802
• PubChem SID: 160991209
• PubChem CID: 3814550

CALCULATED PROPERTIES

• Acid pKa: 8.24253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.521218
• LogD (pH = 7.4): 3.4660628
• Log P: 3.5220447
• Molar Refractivity: 85.6498 cm^3
• Polarizability: 28.660442 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