5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 115612
• Molecular Formular: C8H11N5OS
• Molecular Mass: 225.27084
• Monoisotopic Mass: 225.068431
• SMILES: c1(c2c(nn(c2)C)OC)n(c(nn1)S)C
• Canonical SMILES: COc1nn(cc1c1nnc(n1C)S)C
• InChI: InChI=1S/C8H11N5OS/c1-12-4-5(7(11-12)14-3)6-9-10-8(15)13(6)2/h4H,1-3H3,(H,10,15)
• InChIKey: VMPWQNRTTMVZKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11986701
• PubChem SID: 162100398
• PubChem CID: 33677994

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.6522946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7819222
• LogD (pH = 7.4): 0.6009326
• Log P: 0.78487396
• Molar Refractivity: 82.3905 cm^3
• Polarizability: 22.500118 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: 1.152

Product Information

• Purity: 95+%