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87540-12-3 | 3-(4-CHLORO-3-NITROPHENYL)-6-(PYRROLIDIN-1-YL)-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE
CAS No: 87540-12-3 Catalog No: AG004DDV MDL No:
Product Description
Catalog Number:
AG004DDV
Chemical Name:
3-(4-CHLORO-3-NITROPHENYL)-6-(PYRROLIDIN-1-YL)-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE
CAS Number:
87540-12-3
Molecular Formula:
C19H15ClN6O2
Molecular Weight:
394.8144
IUPAC Name:
3-(4-chloro-3-nitrophenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
InChI:
InChI=1S/C19H15ClN6O2/c20-15-8-7-12(11-16(15)26(27)28)17-21-22-18-13-5-1-2-6-14(13)19(23-25(17)18)24-9-3-4-10-24/h1-2,5-8,11H,3-4,9-10H2
InChI Key:
PQUZJMDHHOCOHZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1Cl)c1nnc2n1nc(N1CCCC1)c1c2cccc1
Properties
Complexity:
585
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.095g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.819g/mol
Monoisotopic Mass:
394.095g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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