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334497-08-4 molecular structure
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5-(4-ethoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27858
Molecular Formular: C13H15N3OS
Molecular Mass: 261.3427
Monoisotopic Mass: 261.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(cc1)OCC)CC=C
Canonical SMILES:
CCOc1ccc(cc1)c1nnc(n1CC=C)S
InChI:
InChI=1S/C13H15N3OS/c1-3-9-16-12(14-15-13(16)18)10-5-7-11(8-6-10)17-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,18)
InChIKey:
NOHJFBRWEMJMOT-UHFFFAOYSA-N

Cite this record

CBID:27858 http://www.chembase.cn/molecule-27858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-ethoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-ethoxyphenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
334497-08-4
MDL Number
MFCD03664532
PubChem SID
160991165
PubChem CID
779635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 779635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8297515  H Acceptors
H Donor LogD (pH = 5.5) 2.8485923 
LogD (pH = 7.4) 2.719348  Log P 2.850614 
Molar Refractivity 87.0849 cm3 Polarizability 29.240175 Å3
Polar Surface Area 39.94 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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