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116989-76-5 | Acetic acid, 2-[[5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 116989-76-5 Catalog No: AG000DHB MDL No:
Product Description
Catalog Number:
AG000DHB
Chemical Name:
Acetic acid, 2-[[5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
116989-76-5
Molecular Formula:
C25H18N6O2S
Molecular Weight:
466.5144
IUPAC Name:
2-[[5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C25H18N6O2S/c32-22(33)15-34-25-29-28-21(31(25)16-8-2-1-3-9-16)14-30-20-13-7-4-10-17(20)23-24(30)27-19-12-6-5-11-18(19)26-23/h1-13H,14-15H2,(H,32,33)
InChI Key:
SITIYSUYYINOIZ-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nnc(n1c1ccccc1)Cn1c2ccccc2c2c1nc1ccccc1n2
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
466.121g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
466.519g/mol
Monoisotopic Mass:
466.121g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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