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667436-83-1 molecular structure
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4-ethyl-5-(4-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27993
Molecular Formular: C11H12FN3OS
Molecular Mass: 253.2958832
Monoisotopic Mass: 253.06851124
SMILES and InChIs

SMILES:
n1(c(nnc1COc1ccc(F)cc1)S)CC
Canonical SMILES:
CCn1c(COc2ccc(cc2)F)nnc1S
InChI:
InChI=1S/C11H12FN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
InChIKey:
HRROXJRZFCPWHY-UHFFFAOYSA-N

Cite this record

CBID:27993 http://www.chembase.cn/molecule-27993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(4-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(4-fluorophenoxymethyl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-[(4-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number
667436-83-1
MDL Number
MFCD03900609
PubChem SID
160991300
PubChem CID
3723936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3723936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.236543  H Acceptors
H Donor LogD (pH = 5.5) 2.0273192 
LogD (pH = 7.4) 1.6676209  Log P 2.0349355 
Molar Refractivity 66.9766 cm3 Polarizability 24.75233 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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