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26131-68-0 molecular structure
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4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 11639
Molecular Formular: C9H10N4S
Molecular Mass: 206.2675
Monoisotopic Mass: 206.06261734
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1cnccc1)CC
Canonical SMILES:
CCn1c(S)nnc1c1cccnc1
InChI:
InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,12,14)
InChIKey:
NCPZCRVLFQRVRR-UHFFFAOYSA-N

Cite this record

CBID:11639 http://www.chembase.cn/molecule-11639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(pyridin-3-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
CAS Number
26131-68-0
MDL Number
MFCD02229826
PubChem SID
160974946
PubChem CID
758271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 758271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7620096  H Acceptors
H Donor LogD (pH = 5.5) 1.0459497 
LogD (pH = 7.4) 0.9095155  Log P 1.0593631 
Molar Refractivity 69.3021 cm3 Polarizability 22.305672 Å3
Polar Surface Area 43.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.128 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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