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

• ChemBase ID: 239919
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: c1(n(c(nn1)S)N)c1cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)c1nnc(n1N)S
• InChI: InChI=1S/C12H12N6OS/c1-19-8-4-2-7(3-5-8)9-6-10(15-14-9)11-16-17-12(20)18(11)13/h2-6H,13H2,1H3,(H,14,15)(H,17,20)
• InChIKey: GOOLLRHCPYPZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364369
• PubChem SID: 164295829
• PubChem CID: 16637164

CALCULATED PROPERTIES

• Acid pKa: 7.691485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.82779235
• LogD (pH = 7.4): 0.65948373
• Log P: 0.8305421
• Molar Refractivity: 92.5008 cm^3
• Polarizability: 31.006441 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.513

Product Information

• Purity: 95%