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126598-31-0 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-
CAS No: 126598-31-0 Catalog No: AG000SZB MDL No:
Product Description
Catalog Number:
AG000SZB
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(4-ethoxy-3,5-dimethoxyphenyl)-
CAS Number:
126598-31-0
Molecular Formula:
C16H18N4O5S
Molecular Weight:
378.4029
IUPAC Name:
2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
InChI:
InChI=1S/C16H18N4O5S/c1-4-25-14-11(23-2)5-9(6-12(14)24-3)15-17-18-16-20(15)19-10(8-26-16)7-13(21)22/h5-6H,4,7-8H2,1-3H3,(H,21,22)
InChI Key:
OJSYMJJNWGDHGK-UHFFFAOYSA-N
SMILES:
CCOc1c(OC)cc(cc1OC)c1nnc2n1N=C(CS2)CC(=O)O
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.1g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
378.403g/mol
Monoisotopic Mass:
378.1g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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