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140405-80-7 | Thiazolo[3,2-b][1,2,4]triazole, 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-
CAS No: 140405-80-7 Catalog No: AG001CDI MDL No:
Product Description
Catalog Number:
AG001CDI
Chemical Name:
Thiazolo[3,2-b][1,2,4]triazole, 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-
CAS Number:
140405-80-7
Molecular Formula:
C18H13N3O3S
Molecular Weight:
351.3791
IUPAC Name:
3-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-3aH-[1,3]thiazolo[3,2-b][1,2,4]triazole
InChI:
InChI=1S/C18H15N3O3S/c1-22-14-5-2-12(3-6-14)15-9-25-18-20(10-19-21(15)18)13-4-7-16-17(8-13)24-11-23-16/h2-10,18H,11H2,1H3
InChI Key:
AMGXXNQRZIZOBA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1csc2n1nc(n2)c1ccc2c(c1)OCO2
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.083g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
353.396g/mol
Monoisotopic Mass:
353.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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