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116989-81-2 | Acetic acid, 2-[[5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 116989-81-2 Catalog No: AG000DH7 MDL No:
Product Description
Catalog Number:
AG000DH7
Chemical Name:
Acetic acid, 2-[[5-[(9-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
116989-81-2
Molecular Formula:
C26H19ClN6O3S
Molecular Weight:
530.9855
IUPAC Name:
2-[[5-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C26H19ClN6O3S/c1-36-17-9-7-16(8-10-17)33-22(30-31-26(33)37-14-23(34)35)13-32-21-11-6-15(27)12-18(21)24-25(32)29-20-5-3-2-4-19(20)28-24/h2-12H,13-14H2,1H3,(H,34,35)
InChI Key:
BYCLATWCVSVMDI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(nnc1SCC(=O)O)Cn1c2ccc(cc2c2c1nc1ccccc1n2)Cl
Properties
Complexity:
806
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
530.093g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
530.987g/mol
Monoisotopic Mass:
530.093g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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