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87540-53-2 | 3-(3,5-DIBROMO-2-ETHOXYPHENYL)-6-ETHOXY-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE
CAS No: 87540-53-2 Catalog No: AG004DDO MDL No:
Product Description
Catalog Number:
AG004DDO
Chemical Name:
3-(3,5-DIBROMO-2-ETHOXYPHENYL)-6-ETHOXY-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE
CAS Number:
87540-53-2
Molecular Formula:
C19H16Br2N4O2
Molecular Weight:
492.1639
IUPAC Name:
3-(3,5-dibromo-2-ethoxyphenyl)-6-ethoxy-[1,2,4]triazolo[3,4-a]phthalazine
InChI:
InChI=1S/C19H16Br2N4O2/c1-3-26-16-14(9-11(20)10-15(16)21)18-23-22-17-12-7-5-6-8-13(12)19(27-4-2)24-25(17)18/h5-10H,3-4H2,1-2H3
InChI Key:
XFZVUUNSESJOLH-UHFFFAOYSA-N
SMILES:
CCOc1c(Br)cc(cc1c1nnc2n1nc(OCC)c1c2cccc1)Br
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
491.962g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
492.171g/mol
Monoisotopic Mass:
489.964g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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