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669708-93-4 molecular structure
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5-[1-(4-ethylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 28040
Molecular Formular: C13H17N3OS
Molecular Mass: 263.35858
Monoisotopic Mass: 263.10923318
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1ccc(cc1)CC)C)C
Canonical SMILES:
CCc1ccc(cc1)OC(c1nnc(n1C)S)C
InChI:
InChI=1S/C13H17N3OS/c1-4-10-5-7-11(8-6-10)17-9(2)12-14-15-13(18)16(12)3/h5-9H,4H2,1-3H3,(H,15,18)
InChIKey:
XDNIAMZOUKRHDH-UHFFFAOYSA-N

Cite this record

CBID:28040 http://www.chembase.cn/molecule-28040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[1-(4-ethylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-[1-(4-Ethylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
669708-93-4
MDL Number
MFCD04057657
PubChem SID
160991347
PubChem CID
2958192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2958192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.629615  H Acceptors
H Donor LogD (pH = 5.5) 3.0590706 
LogD (pH = 7.4) 2.8704438  Log P 3.06218 
Molar Refractivity 76.1477 cm3 Polarizability 28.647072 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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