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774608-88-7 molecular structure
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ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate

ChemBase ID: 67135
Molecular Formular: C5H6ClN3O2
Molecular Mass: 175.57304
Monoisotopic Mass: 175.01485413
SMILES and InChIs

SMILES:
[nH]1nc(nc1Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1n[nH]c(n1)Cl
InChI:
InChI=1S/C5H6ClN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
InChIKey:
WBHBIABCHFSRAJ-UHFFFAOYSA-N

Cite this record

CBID:67135 http://www.chembase.cn/molecule-67135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
IUPAC Traditional name
ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
Synonyms
Ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
CAS Number
774608-88-7
MDL Number
MFCD11040186
PubChem SID
162032871
PubChem CID
52987580

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.06565  H Acceptors
H Donor LogD (pH = 5.5) 0.721849 
LogD (pH = 7.4) -0.22654699  Log P 1.2602389 
Molar Refractivity 40.3802 cm3 Polarizability 14.726941 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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