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26438-54-0 molecular structure
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5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 230192
Molecular Formular: C11H12ClN3OS
Molecular Mass: 269.75048
Monoisotopic Mass: 269.0389607
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)Cl)CCOC
Canonical SMILES:
COCCn1c(S)nnc1c1ccc(cc1)Cl
InChI:
InChI=1S/C11H12ClN3OS/c1-16-7-6-15-10(13-14-11(15)17)8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3,(H,14,17)
InChIKey:
XLYISYPBWKUQEK-UHFFFAOYSA-N

Cite this record

CBID:230192 http://www.chembase.cn/molecule-230192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorophenyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thiol
Synonyms
5-(4-Chloro-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazole-3-thiol
CAS Number
26438-54-0
MDL Number
MFCD03966921
PubChem SID
164286102
PubChem CID
2196093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03276 external link Add to cart Please log in.
Data Source Data ID
PubChem 2196093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5377803  H Acceptors
H Donor LogD (pH = 5.5) 2.4734192 
LogD (pH = 7.4) 2.2514079  Log P 2.4772968 
Molar Refractivity 82.5587 cm3 Polarizability 27.612875 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)
2.345 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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