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MFCD01571381 molecular structure
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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

ChemBase ID: 73603
Molecular Formular: C23H31N5S
Molecular Mass: 409.59074
Monoisotopic Mass: 409.23001702
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

Cite this record

CBID:73603 http://www.chembase.cn/molecule-73603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{3-tert-butyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-{5-tert-butyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-4-cyclohexyl-1,2,4-triazole-3-thiol
Synonyms
5-[3-tert-Butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
MDL Number
MFCD01571381
PubChem SID
162038522
PubChem CID
2735678

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR017249 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.049154  H Acceptors
H Donor LogD (pH = 5.5) 6.2348666 
LogD (pH = 7.4) 6.1519036  Log P 6.2361603 
Molar Refractivity 144.4532 cm3 Polarizability 47.06777 Å3
Polar Surface Area 48.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
181-183°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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