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Home > Indoles and Oxindole > 116989-68-5
116989-68-5 | 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-4-phenyl-
CAS No: 116989-68-5 Catalog No: AG000DG6 MDL No:
Product Description
Catalog Number:
AG000DG6
Chemical Name:
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-4-phenyl-
CAS Number:
116989-68-5
Molecular Formula:
C23H16N6S
Molecular Weight:
408.4783
IUPAC Name:
3-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C23H16N6S/c30-23-27-26-20(29(23)15-8-2-1-3-9-15)14-28-19-13-7-4-10-16(19)21-22(28)25-18-12-6-5-11-17(18)24-21/h1-13H,14H2,(H,27,30)
InChI Key:
KZZCZDBYWVKXJB-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(n1c1ccccc1)Cn1c2ccccc2c2c1nc1ccccc1n2
Properties
Complexity:
691
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.116g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
408.483g/mol
Monoisotopic Mass:
408.116g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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