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126598-17-2 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-
CAS No: 126598-17-2 Catalog No: AG000SZJ MDL No:
Product Description
Catalog Number:
AG000SZJ
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-
CAS Number:
126598-17-2
Molecular Formula:
C22H22N4O5S
Molecular Weight:
454.4989
IUPAC Name:
2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
InChI:
InChI=1S/C22H22N4O5S/c1-4-31-20-15(29-2)10-14(11-16(20)30-3)21-23-24-22-26(21)25-19(13-8-6-5-7-9-13)17(32-22)12-18(27)28/h5-11,17H,4,12H2,1-3H3,(H,27,28)
InChI Key:
CDPMPEHVOHYEDH-UHFFFAOYSA-N
SMILES:
CCOc1c(OC)cc(cc1OC)c1nnc2n1N=C(C(S2)CC(=O)O)c1ccccc1
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.131g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
454.501g/mol
Monoisotopic Mass:
454.131g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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