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116758-71-5 | 5H-1,3,4-Thiadiazolo[3,2-a][1,3,5]triazine-5,7(6H)-dione, 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-
CAS No: 116758-71-5 Catalog No: AG000D6G MDL No:
Product Description
Catalog Number:
AG000D6G
Chemical Name:
5H-1,3,4-Thiadiazolo[3,2-a][1,3,5]triazine-5,7(6H)-dione, 2-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-
CAS Number:
116758-71-5
Molecular Formula:
C20H18N4O5S
Molecular Weight:
426.4457
IUPAC Name:
2-(4-ethoxy-3,5-dimethoxyphenyl)-6-phenyl-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
InChI:
InChI=1S/C20H18N4O5S/c1-4-29-16-14(27-2)10-12(11-15(16)28-3)17-22-24-19(30-17)21-18(25)23(20(24)26)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3
InChI Key:
UOMOPEMQIOQPEZ-UHFFFAOYSA-N
SMILES:
CCOc1c(OC)cc(cc1OC)c1nn2c(s1)nc(=O)n(c2=O)c1ccccc1
Properties
Complexity:
725
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.1g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.447g/mol
Monoisotopic Mass:
426.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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