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116989-72-1 | 3H-1,2,4-Triazole-3-thione, 5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-2,4-dihydro-4-phenyl-
CAS No: 116989-72-1 Catalog No: AG000DG2 MDL No:
Product Description
Catalog Number:
AG000DG2
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-2,4-dihydro-4-phenyl-
CAS Number:
116989-72-1
Molecular Formula:
C23H15ClN6S
Molecular Weight:
442.9234
IUPAC Name:
3-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C23H15ClN6S/c24-14-10-11-19-16(12-14)21-22(26-18-9-5-4-8-17(18)25-21)29(19)13-20-27-28-23(31)30(20)15-6-2-1-3-7-15/h1-12H,13H2,(H,28,31)
InChI Key:
AJOZQCOZKJGCSZ-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1n[nH]c(=S)n1c1ccccc1
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.077g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
442.925g/mol
Monoisotopic Mass:
442.077g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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