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23195-34-8 molecular structure
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4-cyclohexyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 230324
Molecular Formular: C15H19N3OS
Molecular Mass: 289.39586
Monoisotopic Mass: 289.12488324
SMILES and InChIs

SMILES:
c1(n(c(nn1)S)C1CCCCC1)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1c1nnc(n1C1CCCCC1)S
InChI:
InChI=1S/C15H19N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,20)
InChIKey:
WJILUVXAUVDBOY-UHFFFAOYSA-N

Cite this record

CBID:230324 http://www.chembase.cn/molecule-230324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyclohexyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Cyclohexyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS Number
23195-34-8
MDL Number
MFCD02246704
PubChem SID
164286234
PubChem CID
854780

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03419 external link Add to cart Please log in.
Data Source Data ID
PubChem 854780 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.032657  H Acceptors
H Donor LogD (pH = 5.5) 3.560567 
LogD (pH = 7.4) 3.4746416  Log P 3.561827 
Molar Refractivity 94.1878 cm3 Polarizability 32.361458 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.369 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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