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1020719-21-4 | 3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl-2,2,3,3,3-d5)-
CAS No: 1020719-21-4 Catalog No: AG0006JV MDL No:
Product Description
Catalog Number:
AG0006JV
Chemical Name:
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl-2,2,3,3,3-d5)-
CAS Number:
1020719-21-4
Molecular Formula:
C22H22D5N5O2
Molecular Weight:
398.5129
IUPAC Name:
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
InChI:
InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3/i1D3,3D2
InChI Key:
FFAQILVGBAELHN-WNWXXORZSA-N
SMILES:
C([2H])(C(C(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)O)C)([2H])[2H])([2H])[2H]
Properties
Complexity:
576
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.248g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
5
Molecular Weight:
398.522g/mol
Monoisotopic Mass:
398.248g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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