5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C26H26Cl2F3N7O3 — CID 142564062

IUPAC5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCC1(C)CN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)CCO1
InChIInChI=1S/C26H26Cl2F3N7O3/c1-25(2)15-35(11-12-41-25)23-32-21(33-38(23)19-6-4-3-5-18(19)28)14-37-24(40)36(13-20(39)26(29,30)31)22(34-37)16-7-9-17(27)10-8-16/h3-10,20,39H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyJBXKYJGMRTXEFI-FQEVSTJZSA-N
MW612.44 g/mol
LogP4.19
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 142564062) has the molecular formula C26H26Cl2F3N7O3 and a molecular weight of 612.44 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID142564062
Molecular FormulaC26H26Cl2F3N7O3
Molecular Weight612.44 g/mol
Exact Mass611.14
IUPAC Name5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESCC1(C)CN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)CCO1
InChIInChI=1S/C26H26Cl2F3N7O3/c1-25(2)15-35(11-12-41-25)23-32-21(33-38(23)19-6-4-3-5-18(19)28)14-37-24(40)36(13-20(39)26(29,30)31)22(34-37)16-7-9-17(27)10-8-16/h3-10,20,39H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyJBXKYJGMRTXEFI-FQEVSTJZSA-N
XLogP4.19
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 142564062) is 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC1(C)CN(c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ccccc2Cl)CCO1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is JBXKYJGMRTXEFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26Cl2F3N7O3/c1-25(2)15-35(11-12-41-25)23-32-21(33-38(23)19-6-4-3-5-18(19)28)14-37-24(40)36(13-20(39)26(29,30)31)22(34-37)16-7-9-17(27)10-8-16/h3-10,20,39H,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 612.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-(2-chlorophenyl)-5-(2,2-dimethylmorpholin-4-yl)-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 142564062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).