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116989-75-4 | 3H-1,2,4-Triazole-3-thione, 4-(4-bromophenyl)-5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-2,4-dihydro-
CAS No: 116989-75-4 Catalog No: AG000DHC MDL No:
Product Description
Catalog Number:
AG000DHC
Chemical Name:
3H-1,2,4-Triazole-3-thione, 4-(4-bromophenyl)-5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-2,4-dihydro-
CAS Number:
116989-75-4
Molecular Formula:
C23H14BrClN6S
Molecular Weight:
521.8195
IUPAC Name:
4-(4-bromophenyl)-3-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C23H14BrClN6S/c24-13-5-8-15(9-6-13)31-20(28-29-23(31)32)12-30-19-10-7-14(25)11-16(19)21-22(30)27-18-4-2-1-3-17(18)26-21/h1-11H,12H2,(H,29,32)
InChI Key:
ZAFFPVFMPQTALZ-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1n[nH]c(=S)n1c1ccc(cc1)Br
Properties
Complexity:
761
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.987g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
521.821g/mol
Monoisotopic Mass:
519.987g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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