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179602-65-4 | 3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[(1R)-1-methylpropyl]-
CAS No: 179602-65-4 Catalog No: AG002752 MDL No:
Product Description
Catalog Number:
AG002752
Chemical Name:
3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[(1R)-1-methylpropyl]-
CAS Number:
179602-65-4
Molecular Formula:
C36H41ClN8O4S
Molecular Weight:
717.2799
IUPAC Name:
2-[(2R)-butan-2-yl]-4-[4-[4-[4-[[(2S,4R)-2-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
InChI:
InChI=1S/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1
InChI Key:
HQSRVYUCBOCBLY-XOOFNSLWSA-N
SMILES:
CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](O1)(CSc1nncn1C)c1ccc(cc1)Cl)C
UNII:
FVW7T75XP4
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
716.266g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
717.286g/mol
Monoisotopic Mass:
716.266g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
Literature
| Title | Journal |
|---|---|
| Effect of mitratapide on body composition, body measurements and glucose tolerance in obese Beagles. | Veterinary research communications 20091201 |
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