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667437-94-7 molecular structure
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5-(4-tert-butylphenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27984
Molecular Formular: C15H21N3OS
Molecular Mass: 291.41174
Monoisotopic Mass: 291.14053331
SMILES and InChIs

SMILES:
n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)CC
Canonical SMILES:
CCn1c(COc2ccc(cc2)C(C)(C)C)nnc1S
InChI:
InChI=1S/C15H21N3OS/c1-5-18-13(16-17-14(18)20)10-19-12-8-6-11(7-9-12)15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,20)
InChIKey:
IQQXSXOCDIOQST-UHFFFAOYSA-N

Cite this record

CBID:27984 http://www.chembase.cn/molecule-27984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-tert-butylphenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-tert-butylphenoxymethyl)-4-ethyl-1,2,4-triazole-3-thiol
Synonyms
5-[(4-tert-Butylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CAS Number
667437-94-7
MDL Number
MFCD03900742
PubChem SID
160991291
PubChem CID
4993271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4993271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6171083  H Acceptors
H Donor LogD (pH = 5.5) 3.4340892 
LogD (pH = 7.4) 3.2411482  Log P 3.43729 
Molar Refractivity 85.4261 cm3 Polarizability 32.328365 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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