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667435-97-4 molecular structure
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5-(4-ethylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27977
Molecular Formular: C12H15N3OS
Molecular Mass: 249.332
Monoisotopic Mass: 249.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1COc1ccc(cc1)CC)S)C
Canonical SMILES:
CCc1ccc(cc1)OCc1nnc(n1C)S
InChI:
InChI=1S/C12H15N3OS/c1-3-9-4-6-10(7-5-9)16-8-11-13-14-12(17)15(11)2/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKey:
YHIVGGHVQQBYNR-UHFFFAOYSA-N

Cite this record

CBID:27977 http://www.chembase.cn/molecule-27977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-ethylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-ethylphenoxymethyl)-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-[(4-Ethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
667435-97-4
MDL Number
MFCD03900480
PubChem SID
160991284
PubChem CID
975928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 975928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5581107  H Acceptors
H Donor LogD (pH = 5.5) 2.4897532 
LogD (pH = 7.4) 2.2754495  Log P 2.4934158 
Molar Refractivity 71.6538 cm3 Polarizability 26.807106 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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