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126598-30-9 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(3,4,5-trimethoxyphenyl)-
CAS No: 126598-30-9 Catalog No: AG000SZC MDL No:
Product Description
Catalog Number:
AG000SZC
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-6-acetic acid, 3-(3,4,5-trimethoxyphenyl)-
CAS Number:
126598-30-9
Molecular Formula:
C15H16N4O5S
Molecular Weight:
364.3763
IUPAC Name:
2-[3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetic acid
InChI:
InChI=1S/C15H16N4O5S/c1-22-10-4-8(5-11(23-2)13(10)24-3)14-16-17-15-19(14)18-9(7-25-15)6-12(20)21/h4-5H,6-7H2,1-3H3,(H,20,21)
InChI Key:
GPAAEEJPAGNGKP-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)c1nnc2n1N=C(CS2)CC(=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:
1.5
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