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667413-37-8 molecular structure
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5-(3,5-dimethylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27962
Molecular Formular: C12H15N3OS
Molecular Mass: 249.332
Monoisotopic Mass: 249.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1COc1cc(cc(c1)C)C)S)C
Canonical SMILES:
Cc1cc(OCc2nnc(n2C)S)cc(c1)C
InChI:
InChI=1S/C12H15N3OS/c1-8-4-9(2)6-10(5-8)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKey:
LQLFVZTUJLBZGP-UHFFFAOYSA-N

Cite this record

CBID:27962 http://www.chembase.cn/molecule-27962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3,5-dimethylphenoxymethyl)-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(3,5-dimethylphenoxymethyl)-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-[(3,5-Dimethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
667413-37-8
MDL Number
MFCD04054602
PubChem SID
160991269
PubChem CID
3735254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3735254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.804973  H Acceptors
H Donor LogD (pH = 5.5) 2.5601802 
LogD (pH = 7.4) 2.4244971  Log P 2.5622685 
Molar Refractivity 72.094 cm3 Polarizability 26.732105 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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