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1000577-33-2 | 1-(4-Bromophenyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazole-3-carboxylic acid diethylamide
CAS No: 1000577-33-2 Catalog No: AG01EQJQ MDL No:
Product Description
Catalog Number:
AG01EQJQ
Chemical Name:
1-(4-Bromophenyl)-2,5-dihydro-5-oxo-1H-1,2,4-triazole-3-carboxylic acid diethylamide
CAS Number:
1000577-33-2
Molecular Formula:
C13H15BrN4O2
Molecular Weight:
339.1878
IUPAC Name:
1-(4-bromophenyl)-N,N-diethyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
InChI:
InChI=1S/C13H15BrN4O2/c1-3-17(4-2)12(19)11-15-13(20)18(16-11)10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,15,16,20)
InChI Key:
QRYNHQNKOAISFB-UHFFFAOYSA-N
SMILES:
CCN(C(=O)c1nn(c(=O)[nH]1)c1ccc(cc1)Br)CC
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.038g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
339.193g/mol
Monoisotopic Mass:
338.038g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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