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332860-97-6 molecular structure
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5-(3,4-dimethylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27959
Molecular Formular: C12H15N3OS
Molecular Mass: 249.332
Monoisotopic Mass: 249.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1COc1cc(c(cc1)C)C)S)C
Canonical SMILES:
Cc1ccc(cc1C)OCc1nnc(n1C)S
InChI:
InChI=1S/C12H15N3OS/c1-8-4-5-10(6-9(8)2)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKey:
WNCGIBVZZUUYNL-UHFFFAOYSA-N

Cite this record

CBID:27959 http://www.chembase.cn/molecule-27959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3,4-dimethylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(3,4-dimethylphenoxymethyl)-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-[(3,4-Dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
332860-97-6
MDL Number
MFCD01204607
PubChem SID
160991266
PubChem CID
821210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 821210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 7.659329 
H Acceptors H Donor
LogD (pH = 5.5) 2.55936  LogD (pH = 7.4) 2.3806942 
Log P 2.5622685  Molar Refractivity 72.094 cm3
Polarizability 26.73138 Å3 Polar Surface Area 39.94 Å2
Rotatable Bonds

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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