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126598-33-2 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid, 3-(3,4,5-trimethoxyphenyl)-
CAS No: 126598-33-2 Catalog No: AG000SZ9 MDL No:
Product Description
Catalog Number:
AG000SZ9
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid, 3-(3,4,5-trimethoxyphenyl)-
CAS Number:
126598-33-2
Molecular Formula:
C14H14N4O5S
Molecular Weight:
350.3498
IUPAC Name:
3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-6-carboxylic acid
InChI:
InChI=1S/C14H14N4O5S/c1-21-9-4-7(5-10(22-2)11(9)23-3)12-15-16-14-18(12)17-8(6-24-14)13(19)20/h4-5H,6H2,1-3H3,(H,19,20)
InChI Key:
CZOICBKNQOXQDJ-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)c1nnc2n1N=C(CS2)C(=O)O
Properties
Complexity:
494
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.068g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
350.349g/mol
Monoisotopic Mass:
350.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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