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1020719-22-5 | 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl-2,2,3,3,3-d5)-
CAS No: 1020719-22-5 Catalog No: AG0006JU MDL No:
Product Description
Catalog Number:
AG0006JU
Chemical Name:
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl-2,2,3,3,3-d5)-
CAS Number:
1020719-22-5
Molecular Formula:
C23H24D5N5O2
Molecular Weight:
412.5395
IUPAC Name:
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
InChI:
InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3/i1D3,4D2
InChI Key:
IVIVGYTUQVJVPF-SGEUAGPISA-N
SMILES:
COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnn(c1=O)C(C(C([2H])([2H])[2H])([2H])[2H])C
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.264g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
5
Molecular Weight:
412.549g/mol
Monoisotopic Mass:
412.264g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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