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5-{3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
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ChemBase ID:
73603
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Molecular Formular:
C23H31N5S
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Molecular Mass:
409.59074
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Monoisotopic Mass:
409.23001702
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SMILES and InChIs
SMILES:
n1c(n(C2CCCCC2)c(n1)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C)S
Canonical SMILES:
Cc1cccc(c1)Cn1nc(cc1c1nnc(n1C1CCCCC1)S)C(C)(C)C
InChI:
InChI=1S/C23H31N5S/c1-16-9-8-10-17(13-16)15-27-19(14-20(26-27)23(2,3)4)21-24-25-22(29)28(21)18-11-6-5-7-12-18/h8-10,13-14,18H,5-7,11-12,15H2,1-4H3,(H,25,29)
InChIKey:
RUYPFKGTGDETPS-UHFFFAOYSA-N
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Cite this record
CBID:73603 http://www.chembase.cn/molecule-73603.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
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IUPAC Traditional name
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5-{5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-4-cyclohexyl-1,2,4-triazole-3-thiol
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Synonyms
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5-[3-tert-Butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.049154
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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6.2348666
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LogD (pH = 7.4)
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6.1519036
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Log P
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6.2361603
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Molar Refractivity
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144.4532 cm3
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Polarizability
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47.06777 Å3
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Polar Surface Area
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48.53 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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181-183°C
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Show
data source
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Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent