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Home > Bromides > 1233513-19-3
1233513-19-3 | Benzyl 1-(4-Bromophenyl)-2,5-dihydro-5-oxo-1H-1,2, 4-triazole-3-carboxylate
CAS No: 1233513-19-3 Catalog No: AG01F4BU MDL No:
Product Description
Catalog Number:
AG01F4BU
Chemical Name:
Benzyl 1-(4-Bromophenyl)-2,5-dihydro-5-oxo-1H-1,2, 4-triazole-3-carboxylate
CAS Number:
1233513-19-3
Molecular Formula:
C16H12BrN3O3
Molecular Weight:
374.1888
IUPAC Name:
benzyl 1-(4-bromophenyl)-5-oxo-4H-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C16H12BrN3O3/c17-12-6-8-13(9-7-12)20-16(22)18-14(19-20)15(21)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,19,22)
InChI Key:
MRDZDMUBDGRJFO-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)n1nc([nH]c1=O)C(=O)OCc1ccccc1
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.006g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.194g/mol
Monoisotopic Mass:
373.006g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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