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21358-24-7 molecular structure
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5-(4-chloro-2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27873
Molecular Formular: C13H14ClN3OS
Molecular Mass: 295.78776
Monoisotopic Mass: 295.05461076
SMILES and InChIs

SMILES:
n1(c(nnc1COc1c(cc(cc1)Cl)C)S)CC=C
Canonical SMILES:
C=CCn1c(COc2ccc(cc2C)Cl)nnc1S
InChI:
InChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-11-5-4-10(14)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,19)
InChIKey:
NBZQHSIMJLTMAX-UHFFFAOYSA-N

Cite this record

CBID:27873 http://www.chembase.cn/molecule-27873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chloro-2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-chloro-2-methylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-[(4-chloro-2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number
21358-24-7
MDL Number
MFCD01952934
PubChem SID
160991180
PubChem CID
916373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 916373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.387218  H Acceptors
H Donor LogD (pH = 5.5) 3.3787384 
LogD (pH = 7.4) 3.09312  Log P 3.3841417 
Molar Refractivity 81.0203 cm3 Polarizability 30.360481 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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