5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

C25H25Cl2F4N7O — CID 155052744

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCC(C)(CF)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1-c1ccccc1Cl
InChIInChI=1S/C25H25Cl2F4N7O/c1-24(2,14-28)15-32-22-33-20(34-38(22)19-6-4-3-5-18(19)27)13-37-23(39)36(12-11-25(29,30)31)21(35-37)16-7-9-17(26)10-8-16/h3-10H,11-15H2,1-2H3,(H,32,33,34)
InChIKeyXQBXGLZVJRJFLL-UHFFFAOYSA-N
MW586.42 g/mol
LogP6.01
Rot. Bonds10

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 155052744) has the molecular formula C25H25Cl2F4N7O and a molecular weight of 586.42 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID155052744
Molecular FormulaC25H25Cl2F4N7O
Molecular Weight586.42 g/mol
Exact Mass585.14
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCC(C)(CF)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1-c1ccccc1Cl
InChIInChI=1S/C25H25Cl2F4N7O/c1-24(2,14-28)15-32-22-33-20(34-38(22)19-6-4-3-5-18(19)27)13-37-23(39)36(12-11-25(29,30)31)21(35-37)16-7-9-17(26)10-8-16/h3-10H,11-15H2,1-2H3,(H,32,33,34)
InChIKeyXQBXGLZVJRJFLL-UHFFFAOYSA-N
XLogP6.01
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.42
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075295
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylpropylamino)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564014
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 154621996
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[2-(2-oxopyrrolidin-1-yl)ethylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564073
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(4-hydroxyazepan-4-yl)methylamino]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 155052720
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 121301540
methyl 2-[5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]acetate
CID 134460126
5-(4-chlorophenyl)-2-[[1-(3-chlorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075296
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(1-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 139579577
5-(4-chlorophenyl)-2-[[1-(3-chloro-2-pyridinyl)-5-[(2-hydroxy-2-methylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
CID 155045447
5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 145075303
N-[1-[2-(2-chlorophenyl)-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-hydroxyethyl]methanesulfonamide
CID 142564164

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 155052744) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is CC(C)(CF)CNc1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nn1-c1ccccc1Cl.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is XQBXGLZVJRJFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F4N7O/c1-24(2,14-28)15-32-22-33-20(34-38(22)19-6-4-3-5-18(19)27)13-37-23(39)36(12-11-25(29,30)31)21(35-37)16-7-9-17(26)10-8-16/h3-10H,11-15H2,1-2H3,(H,32,33,34).
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 586.42 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-[(3-fluoro-2,2-dimethylpropyl)amino]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155052744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).