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669705-44-6 molecular structure
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5-(2,3-dimethylphenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27966
Molecular Formular: C13H17N3OS
Molecular Mass: 263.35858
Monoisotopic Mass: 263.10923318
SMILES and InChIs

SMILES:
n1(c(nnc1COc1c(c(ccc1)C)C)S)CC
Canonical SMILES:
CCn1c(COc2cccc(c2C)C)nnc1S
InChI:
InChI=1S/C13H17N3OS/c1-4-16-12(14-15-13(16)18)8-17-11-7-5-6-9(2)10(11)3/h5-7H,4,8H2,1-3H3,(H,15,18)
InChIKey:
VETCDUKXEFDLTR-UHFFFAOYSA-N

Cite this record

CBID:27966 http://www.chembase.cn/molecule-27966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,3-dimethylphenoxymethyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(2,3-dimethylphenoxymethyl)-4-ethyl-1,2,4-triazole-3-thiol
Synonyms
5-[(2,3-Dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
CAS Number
669705-44-6
MDL Number
MFCD04057914
PubChem SID
160991273
PubChem CID
972923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 972923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.863418  H Acceptors
H Donor LogD (pH = 5.5) 2.9172487 
LogD (pH = 7.4) 2.7962344  Log P 2.9190764 
Molar Refractivity 76.8426 cm3 Polarizability 28.572723 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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