4-amino-5-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239889
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: c1(n(c(nn1)S)N)c1cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cc([nH]n1)c1nnc(n1N)S
• InChI: InChI=1S/C13H14N6S/c1-2-8-3-5-9(6-4-8)10-7-11(16-15-10)12-17-18-13(20)19(12)14/h3-7H,2,14H2,1H3,(H,15,16)(H,18,20)
• InChIKey: SMSOTPHXTCWEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[5-(4-ethylphenyl)-2H-pyrazol-3-yl]-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364357
• PubChem SID: 164295799
• PubChem CID: 16637153

CALCULATED PROPERTIES

• Acid pKa: 7.8326063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9441974
• LogD (pH = 7.4): 1.8156686
• Log P: 1.9462035
• Molar Refractivity: 95.6798 cm^3
• Polarizability: 32.10476 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%