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331244-85-0 | 3-(4-Methoxy-phenyl)-5,5,8,9-tetramethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
CAS No: 331244-85-0 Catalog No: AG01EUZ2 MDL No:
Product Description
Catalog Number:
AG01EUZ2
Chemical Name:
3-(4-Methoxy-phenyl)-5,5,8,9-tetramethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline
CAS Number:
331244-85-0
Molecular Formula:
C21H23N3O
Molecular Weight:
333.4268
IUPAC Name:
3-(4-methoxyphenyl)-5,5,8,9-tetramethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
InChI:
InChI=1S/C21H23N3O/c1-13-10-16-12-21(3,4)24-19(15-6-8-17(25-5)9-7-15)22-23-20(24)18(16)11-14(13)2/h6-11H,12H2,1-5H3
InChI Key:
LUGLLAHZGTUSAE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nnc2n1C(C)(C)Cc1c2cc(C)c(c1)C
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.184g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.435g/mol
Monoisotopic Mass:
333.184g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
39.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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