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140406-05-9 | Ethanone, 2-[[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]thio]-1-(4-bromophenyl)-
CAS No: 140406-05-9 Catalog No: AG001CDG MDL No:
Product Description
Catalog Number:
AG001CDG
Chemical Name:
Ethanone, 2-[[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]thio]-1-(4-bromophenyl)-
CAS Number:
140406-05-9
Molecular Formula:
C17H12BrN3O3S
Molecular Weight:
418.2645
IUPAC Name:
2-[3-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]-1-(4-bromophenyl)ethanethione
InChI:
InChI=1S/C17H12BrN3O2S/c18-12-4-1-10(2-5-12)15(24)8-16-19-17(21-20-16)11-3-6-13-14(7-11)23-9-22-13/h1-7H,8-9H2,(H,19,20,21)
InChI Key:
UWZYGUJQCYWTOB-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(=O)CSc1[nH]nc(n1)c1ccc2c(c1)OCO2
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.983g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
402.266g/mol
Monoisotopic Mass:
400.983g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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