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1000576-69-1 | Ethyl 1-(4-bromophenyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazole-3-carboxylate
CAS No: 1000576-69-1 Catalog No: AG01F4KI MDL No:
Product Description
Catalog Number:
AG01F4KI
Chemical Name:
Ethyl 1-(4-bromophenyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazole-3-carboxylate
CAS Number:
1000576-69-1
Molecular Formula:
C11H10BrN3O3
Molecular Weight:
312.1194
IUPAC Name:
ethyl 1-(4-bromophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C11H10BrN3O3/c1-2-18-10(16)9-13-11(17)15(14-9)8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H,13,14,17)
InChI Key:
UENMNKDFDAYMPL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1nn(c(=O)[nH]1)c1ccc(cc1)Br
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.991g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.123g/mol
Monoisotopic Mass:
310.991g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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