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116989-77-6 | Acetic acid, 2-[[5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS No: 116989-77-6 Catalog No: AG000DHA MDL No:
Product Description
Catalog Number:
AG000DHA
Chemical Name:
Acetic acid, 2-[[5-(6H-indolo[2,3-b]quinoxalin-6-ylmethyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-
CAS Number:
116989-77-6
Molecular Formula:
C26H20N6O3S
Molecular Weight:
496.5404
IUPAC Name:
2-[[5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
InChI:
InChI=1S/C26H20N6O3S/c1-35-17-12-10-16(11-13-17)32-22(29-30-26(32)36-15-23(33)34)14-31-21-9-5-2-6-18(21)24-25(31)28-20-8-4-3-7-19(20)27-24/h2-13H,14-15H2,1H3,(H,33,34)
InChI Key:
HPIVJCLHALCYFH-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(SCC(=O)O)nnc1Cn1c2ccccc2c2c1nc1ccccc1n2
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.132g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
496.545g/mol
Monoisotopic Mass:
496.132g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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