1,5-dimethyl-2-phenyl-4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 251941
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: c1(n2c(nnn2)S)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: Cn1n(c2ccccc2)c(=O)c(c1C)n1nnnc1S
• InChI: InChI=1S/C12H12N6OS/c1-8-10(17-12(20)13-14-15-17)11(19)18(16(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15,20)
• InChIKey: BAQBOTGOCYGUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-2-phenyl-4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)pyrazol-3-one
• Synonyms: 4-(5-mercapto-1H-tetrazol-1-yl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD08444190
• PubChem SID: 164307851
• PubChem CID: 8893252

CALCULATED PROPERTIES

• Acid pKa: 7.4492283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0859228
• LogD (pH = 7.4): 0.8277751
• Log P: 1.0905943
• Molar Refractivity: 91.1406 cm^3
• Polarizability: 28.741669 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%