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140405-76-1 | Thiazolo[3,2-b][1,2,4]triazole, 2-(1,3-benzodioxol-5-yl)-6-phenyl-
CAS No: 140405-76-1 Catalog No: AG001CDL MDL No:
Product Description
Catalog Number:
AG001CDL
Chemical Name:
Thiazolo[3,2-b][1,2,4]triazole, 2-(1,3-benzodioxol-5-yl)-6-phenyl-
CAS Number:
140405-76-1
Molecular Formula:
C17H11N3O2S
Molecular Weight:
321.3531
IUPAC Name:
3-(1,3-benzodioxol-5-yl)-6-phenyl-3aH-[1,3]thiazolo[3,2-b][1,2,4]triazole
InChI:
InChI=1S/C17H13N3O2S/c1-2-4-12(5-3-1)14-9-23-17-19(10-18-20(14)17)13-6-7-15-16(8-13)22-11-21-15/h1-10,17H,11H2
InChI Key:
PMEVTJQSXZMWAS-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)c1csc2n1nc(n2)c1ccc2c(c1)OCO2
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.073g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.37g/mol
Monoisotopic Mass:
323.073g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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