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438230-66-1 molecular structure
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4-ethyl-5-(5-methylthiophen-3-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27731
Molecular Formular: C9H11N3S2
Molecular Mass: 225.33374
Monoisotopic Mass: 225.03943937
SMILES and InChIs

SMILES:
n1(c(c2cc(sc2)C)nnc1S)CC
Canonical SMILES:
CCn1c(S)nnc1c1csc(c1)C
InChI:
InChI=1S/C9H11N3S2/c1-3-12-8(10-11-9(12)13)7-4-6(2)14-5-7/h4-5H,3H2,1-2H3,(H,11,13)
InChIKey:
YPRAIHQGMMEDAG-UHFFFAOYSA-N

Cite this record

CBID:27731 http://www.chembase.cn/molecule-27731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(5-methylthiophen-3-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole-3-thiol
Synonyms
4-ethyl-5-(5-methyl-3-thienyl)-4H-1,2,4-triazole-3-thiol
4-Ethyl-5-(5-methylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CAS Number
438230-66-1
MDL Number
MFCD03075349
PubChem SID
160991038
PubChem CID
756691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 756691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9833946  H Acceptors
H Donor LogD (pH = 5.5) 2.7019186 
LogD (pH = 7.4) 2.606857  Log P 2.7033384 
Molar Refractivity 73.6211 cm3 Polarizability 23.627207 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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