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116989-70-9 | 3H-1,2,4-Triazole-3-thione, 4-(4-chlorophenyl)-2,4-dihydro-5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-
CAS No: 116989-70-9 Catalog No: AG000DG4 MDL No:
Product Description
Catalog Number:
AG000DG4
Chemical Name:
3H-1,2,4-Triazole-3-thione, 4-(4-chlorophenyl)-2,4-dihydro-5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-
CAS Number:
116989-70-9
Molecular Formula:
C23H15ClN6S
Molecular Weight:
442.9234
IUPAC Name:
4-(4-chlorophenyl)-3-(indolo[3,2-b]quinoxalin-6-ylmethyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C23H15ClN6S/c24-14-9-11-15(12-10-14)30-20(27-28-23(30)31)13-29-19-8-4-1-5-16(19)21-22(29)26-18-7-3-2-6-17(18)25-21/h1-12H,13H2,(H,28,31)
InChI Key:
NKJHEGNQMHAZDG-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)n1c(=S)[nH]nc1Cn1c2ccccc2c2c1nc1ccccc1n2
Properties
Complexity:
725
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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