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Home Carboxys 1H-1,2,4-Triazole-3-carboxylic acid, 1-phenyl-, ethyl ester

1H-1,2,4-Triazole-3-carboxylic acid, 1-phenyl-, ethyl ester

CAS No.:
1019-95-0
Catalog Number:
AG0005VW
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
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Product Description
Catalog Number:
AG0005VW
Chemical Name:
1H-1,2,4-Triazole-3-carboxylic acid, 1-phenyl-, ethyl ester
CAS Number:
1019-95-0
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
MDL Number:
MFCD03837854
IUPAC Name:
ethyl 1-phenyl-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C11H11N3O2/c1-2-16-11(15)10-12-8-14(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChI Key:
XBTNIWJUEHOJSL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1ccccc1
Properties
Complexity:
241  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties