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116989-80-1 | Acetic acid, 2-[[5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 116989-80-1 Catalog No: AG000DH8 MDL No:
Product Description
Catalog Number:
AG000DH8
Chemical Name:
Acetic acid, 2-[[5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
116989-80-1
Molecular Formula:
C25H17ClN6O2S
Molecular Weight:
500.9595
IUPAC Name:
2-[[5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C25H17ClN6O2S/c26-15-10-11-20-17(12-15)23-24(28-19-9-5-4-8-18(19)27-23)31(20)13-21-29-30-25(35-14-22(33)34)32(21)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,33,34)
InChI Key:
HSYYLWOSFDESJG-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1nnc(n1c1ccccc1)Cn1c2ccc(cc2c2c1nc1ccccc1n2)Cl
Properties
Complexity:
760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
500.082g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
500.961g/mol
Monoisotopic Mass:
500.082g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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