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588673-95-4 molecular structure
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4-ethyl-5-[1-(3-methylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 28017
Molecular Formular: C13H17N3OS
Molecular Mass: 263.35858
Monoisotopic Mass: 263.10923318
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1cc(ccc1)C)C)CC
Canonical SMILES:
CCn1c(S)nnc1C(Oc1cccc(c1)C)C
InChI:
InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)10(3)17-11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H,15,18)
InChIKey:
FJCHRBAMRPZFPB-UHFFFAOYSA-N

Cite this record

CBID:28017 http://www.chembase.cn/molecule-28017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-[1-(3-methylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-[1-(3-methylphenoxy)ethyl]-4H-1,2,4-triazole-3-thiol
CAS Number
588673-95-4
MDL Number
MFCD03943520
PubChem SID
160991324
PubChem CID
3840557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3840557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.835075  H Acceptors
H Donor LogD (pH = 5.5) 2.9724724 
LogD (pH = 7.4) 2.844517  Log P 2.9744194 
Molar Refractivity 76.2953 cm3 Polarizability 28.648418 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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