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117267-51-3 | 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-(4-methyl-1H-imidazol-5-yl)-
CAS No: 117267-51-3 Catalog No: AG000E07 MDL No:
Product Description
Catalog Number:
AG000E07
Chemical Name:
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-bromo-6-(2-chlorophenyl)-1-(4-methyl-1H-imidazol-5-yl)-
CAS Number:
117267-51-3
Molecular Formula:
C20H14BrClN6
Molecular Weight:
453.7224
IUPAC Name:
8-bromo-6-(2-chlorophenyl)-1-(5-methyl-1H-imidazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
InChI:
InChI=1S/C20H14BrClN6/c1-11-18(25-10-24-11)20-27-26-17-9-23-19(13-4-2-3-5-15(13)22)14-8-12(21)6-7-16(14)28(17)20/h2-8,10H,9H2,1H3,(H,24,25)
InChI Key:
KHBFLQOLIZAPAZ-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)C(=NCc1n2c(nn1)c1[nH]cnc1C)c1ccccc1Cl
Properties
Complexity:
605
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.015g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
453.728g/mol
Monoisotopic Mass:
452.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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