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87245-49-6 | 8-Bromo-6-(2-chlorophenyl)-1-(methylthiomethyl)-4H-s-triazolo(4,3-a)-1,4-benzodiazepine
CAS No: 87245-49-6 Catalog No: AG004R2B MDL No:
Product Description
Catalog Number:
AG004R2B
Chemical Name:
8-Bromo-6-(2-chlorophenyl)-1-(methylthiomethyl)-4H-s-triazolo(4,3-a)-1,4-benzodiazepine
CAS Number:
87245-49-6
Molecular Formula:
C18H14BrClN4S
Molecular Weight:
433.7526
IUPAC Name:
8-bromo-6-(2-chlorophenyl)-1-(methylsulfanylmethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
InChI:
InChI=1S/C18H14BrClN4S/c1-25-10-17-23-22-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)24(16)17/h2-8H,9-10H2,1H3
InChI Key:
HJQROXVKAFMANQ-UHFFFAOYSA-N
SMILES:
CSCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1Cl)Br
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.981g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
433.752g/mol
Monoisotopic Mass:
431.981g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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