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724749-60-4 molecular structure
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5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 28061
Molecular Formular: C12H14ClN3OS
Molecular Mass: 283.77706
Monoisotopic Mass: 283.05461076
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1cc(c(cc1)Cl)C)C)C
Canonical SMILES:
CC(c1nnc(n1C)S)Oc1ccc(c(c1)C)Cl
InChI:
InChI=1S/C12H14ClN3OS/c1-7-6-9(4-5-10(7)13)17-8(2)11-14-15-12(18)16(11)3/h4-6,8H,1-3H3,(H,15,18)
InChIKey:
ZXHFGWLUKGNGMI-UHFFFAOYSA-N

Cite this record

CBID:28061 http://www.chembase.cn/molecule-28061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol
Synonyms
5-[1-(4-Chloro-3-methylphenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
CAS Number
724749-60-4
MDL Number
MFCD04059115
PubChem SID
160991368
PubChem CID
3859563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3859563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3493485  H Acceptors
H Donor LogD (pH = 5.5) 3.215766 
LogD (pH = 7.4) 2.9124768  Log P 3.221656 
Molar Refractivity 76.3515 cm3 Polarizability 28.69188 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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