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114462-77-0 molecular structure
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methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate

ChemBase ID: 40210
Molecular Formular: C13H12ClN3O4
Molecular Mass: 309.70508
Monoisotopic Mass: 309.05163356
SMILES and InChIs

SMILES:
c1(c(nnn1c1ccc(cc1)Cl)C(=O)OC)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)OC
InChI:
InChI=1S/C13H12ClN3O4/c1-20-11(18)7-10-12(13(19)21-2)15-16-17(10)9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3
InChIKey:
FVQVKYBLTAVZLW-UHFFFAOYSA-N

Cite this record

CBID:40210 http://www.chembase.cn/molecule-40210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
IUPAC Traditional name
methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1,2,3-triazole-4-carboxylate
Synonyms
Methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl) 1H-1,2,3-triazole-4-carboxylate
methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
CAS Number
114462-77-0
MDL Number
MFCD00100191
PubChem SID
162044973
PubChem CID
2825088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2825088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.53975  H Acceptors
H Donor LogD (pH = 5.5) 2.1752038 
LogD (pH = 7.4) 2.1752038  Log P 2.1752038 
Molar Refractivity 75.189 cm3 Polarizability 29.21717 Å3
Polar Surface Area 83.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124 - 126 °C expand Show data source
124-126°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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