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87540-09-8 | 3-(3,4-DIMETHOXYPHENYL)-6-(PYRROLIDIN-1-YL)-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE
CAS No: 87540-09-8 Catalog No: AG004F00 MDL No:
Product Description
Catalog Number:
AG004F00
Chemical Name:
3-(3,4-DIMETHOXYPHENYL)-6-(PYRROLIDIN-1-YL)-1,2,4-TRIAZOLO[3,4-A]PHTHALAZINE
CAS Number:
87540-09-8
Molecular Formula:
C21H21N5O2
Molecular Weight:
375.4237
IUPAC Name:
3-(3,4-dimethoxyphenyl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazine
InChI:
InChI=1S/C21H21N5O2/c1-27-17-10-9-14(13-18(17)28-2)19-22-23-20-15-7-3-4-8-16(15)21(24-26(19)20)25-11-5-6-12-25/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChI Key:
SIXBCUFVVKFRMQ-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)c1nnc2n1nc(N1CCCC1)c1c2cccc1
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.17g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.432g/mol
Monoisotopic Mass:
375.17g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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