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126598-34-3 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-
CAS No: 126598-34-3 Catalog No: AG000T0G MDL No:
Product Description
Catalog Number:
AG000T0G
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-
CAS Number:
126598-34-3
Molecular Formula:
C15H16N4O5S
Molecular Weight:
364.3763
IUPAC Name:
3-(4-ethoxy-3,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid
InChI:
InChI=1S/C15H16N4O5S/c1-4-24-12-10(22-2)5-8(6-11(12)23-3)13-16-17-15-19(13)18-9(7-25-15)14(20)21/h5-6H,4,7H2,1-3H3,(H,20,21)
InChI Key:
WXXQSZVSRGXIJN-UHFFFAOYSA-N
SMILES:
CCOc1c(OC)cc(cc1OC)c1nnc2n1N=C(CS2)C(=O)O
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.084g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.376g/mol
Monoisotopic Mass:
364.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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