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1245645-50-4 molecular structure
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ethyl 1-(3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxylate

ChemBase ID: 795860
Molecular Formular: C12H13N3O3
Molecular Mass: 247.24992
Monoisotopic Mass: 247.09569129
SMILES and InChIs

SMILES:
n1(nc(nc1)C(=O)OCC)c1cc(ccc1)OC
Canonical SMILES:
CCOC(=O)c1ncn(n1)c1cccc(c1)OC
InChI:
InChI=1S/C12H13N3O3/c1-3-18-12(16)11-13-8-15(14-11)9-5-4-6-10(7-9)17-2/h4-8H,3H2,1-2H3
InChIKey:
UTXDEGUMNFEZOQ-UHFFFAOYSA-N

Cite this record

CBID:795860 http://www.chembase.cn/molecule-795860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxylate
IUPAC Traditional name
ethyl 1-(3-methoxyphenyl)-1,2,4-triazole-3-carboxylate
Synonyms
Ethyl 1-(3-Methoxyphenyl)-1H-1,2,4-triazole-3-carboxylate
CAS Number
1245645-50-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O903 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8024232  LogD (pH = 7.4) 1.8024235 
Log P 1.8024235  Molar Refractivity 66.4918 cm3
Polarizability 25.340487 Å3 Polar Surface Area 66.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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