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443739-70-6 | 2-(4-Bromo-phenyl)-5-(4-nitro-phenyl)-3H-benzo[e][1,2,4]triazepine
CAS No: 443739-70-6 Catalog No: AG01EVZ6 MDL No:
Product Description
Catalog Number:
AG01EVZ6
Chemical Name:
2-(4-Bromo-phenyl)-5-(4-nitro-phenyl)-3H-benzo[e][1,2,4]triazepine
CAS Number:
443739-70-6
Molecular Formula:
C20H13BrN4O2
Molecular Weight:
421.2468
IUPAC Name:
2-(4-bromophenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
InChI:
InChI=1S/C20H13BrN4O2/c21-15-9-5-14(6-10-15)20-22-18-4-2-1-3-17(18)19(23-24-20)13-7-11-16(12-8-13)25(26)27/h1-12H,(H,22,24)
InChI Key:
BYEVKGGLFFNGRC-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C1=Nc2ccccc2C(=NN1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.022g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
421.254g/mol
Monoisotopic Mass:
420.022g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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