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87540-47-4 | 1,2,4-Triazolo[3,4-a]phthalazine,3-(4-chloro-3-nitrophenyl)-6-ethoxy-
CAS No: 87540-47-4 Catalog No: AG004EZW MDL No:
Product Description
Catalog Number:
AG004EZW
Chemical Name:
1,2,4-Triazolo[3,4-a]phthalazine,3-(4-chloro-3-nitrophenyl)-6-ethoxy-
CAS Number:
87540-47-4
Molecular Formula:
C17H12ClN5O3
Molecular Weight:
369.7619
IUPAC Name:
3-(4-chloro-3-nitrophenyl)-6-ethoxy-[1,2,4]triazolo[3,4-a]phthalazine
InChI:
InChI=1S/C17H12ClN5O3/c1-2-26-17-12-6-4-3-5-11(12)16-20-19-15(22(16)21-17)10-7-8-13(18)14(9-10)23(24)25/h3-9H,2H2,1H3
InChI Key:
NPSKVXGZUYTHGK-UHFFFAOYSA-N
SMILES:
CCOc1nn2c(nnc2c2c1cccc2)c1ccc(c(c1)[N+](=O)[O-])Cl
Properties
Complexity:
521
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.063g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
369.765g/mol
Monoisotopic Mass:
369.063g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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