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1000573-63-6 | Methyl 1-(4-bromophenyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazole-3-carboxylate
CAS No: 1000573-63-6 Catalog No: AG01F2DL MDL No:
Product Description
Catalog Number:
AG01F2DL
Chemical Name:
Methyl 1-(4-bromophenyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazole-3-carboxylate
CAS Number:
1000573-63-6
Molecular Formula:
C10H8BrN3O3
Molecular Weight:
298.0928
IUPAC Name:
methyl 1-(4-bromophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C10H8BrN3O3/c1-17-9(15)8-12-10(16)14(13-8)7-4-2-6(11)3-5-7/h2-5H,1H3,(H,12,13,16)
InChI Key:
WGXIRLXKVLVSCY-UHFFFAOYSA-N
SMILES:
COC(=O)c1[nH]c(=O)n(n1)c1ccc(cc1)Br
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.975g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.096g/mol
Monoisotopic Mass:
296.975g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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