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126598-10-5 | 7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 6-phenyl-3-(3,4,5-trimethoxyphenyl)-
CAS No: 126598-10-5 Catalog No: AG000SZN MDL No:
Product Description
Catalog Number:
AG000SZN
Chemical Name:
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine-7-acetic acid, 6-phenyl-3-(3,4,5-trimethoxyphenyl)-
CAS Number:
126598-10-5
Molecular Formula:
C21H20N4O5S
Molecular Weight:
440.4723
IUPAC Name:
2-[6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid
InChI:
InChI=1S/C21H20N4O5S/c1-28-14-9-13(10-15(29-2)19(14)30-3)20-22-23-21-25(20)24-18(12-7-5-4-6-8-12)16(31-21)11-17(26)27/h4-10,16H,11H2,1-3H3,(H,26,27)
InChI Key:
YPYNJBINLFVZNA-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)c1nnc2n1N=C(C(S2)CC(=O)O)c1ccccc1
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.115g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
440.474g/mol
Monoisotopic Mass:
440.115g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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