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

C25H23ClF3N7O5S — CID 158237136

IUPAC5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C(Cc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H23ClF3N7O5S/c26-17-5-3-15(4-6-17)23-33-35(24(39)34(23)11-21(38)25(27,28)29)12-22-31-14-36(32-22)19-2-1-8-30-18(19)10-20(37)16-7-9-42(40,41)13-16/h1-6,8,14,16,21,38H,7,9-13H2/t16?,21-/m0/s1
InChIKeyGFCFGLDRDMDRSJ-MRNPHLECSA-N
MW626.02 g/mol
LogP1.86
Rot. Bonds9

About 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 158237136) has the molecular formula C25H23ClF3N7O5S and a molecular weight of 626.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
PubChem CID158237136
Molecular FormulaC25H23ClF3N7O5S
Molecular Weight626.02 g/mol
Exact Mass625.11
IUPAC Name5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
SMILESO=C(Cc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H23ClF3N7O5S/c26-17-5-3-15(4-6-17)23-33-35(24(39)34(23)11-21(38)25(27,28)29)12-22-31-14-36(32-22)19-2-1-8-30-18(19)10-20(37)16-7-9-42(40,41)13-16/h1-6,8,14,16,21,38H,7,9-13H2/t16?,21-/m0/s1
InChIKeyGFCFGLDRDMDRSJ-MRNPHLECSA-N
XLogP1.86
TPSA154.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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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Related Compounds

5-(4-chlorophenyl)-2-[[1-[2-[3-(oxan-2-yl)-2-oxopropyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 162261899
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylic acid
CID 142564763
5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-2-[[1-[2-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-3-one
CID 155165537
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-3,3-difluorocyclobutane-1-carboxamide
CID 155071603
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2-cyclobutylacetamide
CID 155186544
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
CID 155071403
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 142564397
(2R)-1-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 142564702
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-cyclopentylbenzamide
CID 155165774
5-(4-chlorophenyl)-2-[[1-[2-(3,3-difluoropyrrolidine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 142564554
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide
CID 155165794
5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylpiperazine-1-carbonyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 155071500

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 158237136) is 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=C(Cc1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?
The InChIKey is GFCFGLDRDMDRSJ-MRNPHLECSA-N. The full InChI is InChI=1S/C25H23ClF3N7O5S/c26-17-5-3-15(4-6-17)23-33-35(24(39)34(23)11-21(38)25(27,28)29)12-22-31-14-36(32-22)19-2-1-8-30-18(19)10-20(37)16-7-9-42(40,41)13-16/h1-6,8,14,16,21,38H,7,9-13H2/t16?,21-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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 626.02 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[1-[2-[2-(1,1-dioxothiolan-3-yl)-2-oxoethyl]-3-pyridinyl]-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 158237136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).