5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid

C21H14ClF6N7O5 — CID 172828171

IUPAC5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1OC(F)(F)F
InChIInChI=1S/C21H14ClF6N7O5/c22-11-5-3-10(4-6-11)15-32-34(19(39)33(15)8-13(36)20(23,24)25)9-14-30-17(18(37)38)35(31-14)16-12(2-1-7-29-16)40-21(26,27)28/h1-7,13,36H,8-9H2,(H,37,38)/t13-/m0/s1
InChIKeyVDTDDZUDGYEFDL-ZDUSSCGKSA-N
MW593.83 g/mol
LogP2.91
Rot. Bonds8

About 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid

5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid (PubChem CID 172828171) has the molecular formula C21H14ClF6N7O5 and a molecular weight of 593.83 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid
PubChem CID172828171
Molecular FormulaC21H14ClF6N7O5
Molecular Weight593.83 g/mol
Exact Mass593.06
IUPAC Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1OC(F)(F)F
InChIInChI=1S/C21H14ClF6N7O5/c22-11-5-3-10(4-6-11)15-32-34(19(39)33(15)8-13(36)20(23,24)25)9-14-30-17(18(37)38)35(31-14)16-12(2-1-7-29-16)40-21(26,27)28/h1-7,13,36H,8-9H2,(H,37,38)/t13-/m0/s1
InChIKeyVDTDDZUDGYEFDL-ZDUSSCGKSA-N
XLogP2.91
TPSA150.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid (CID 172828171) is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccc1OC(F)(F)F.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VDTDDZUDGYEFDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H14ClF6N7O5/c22-11-5-3-10(4-6-11)15-32-34(19(39)33(15)8-13(36)20(23,24)25)9-14-30-17(18(37)38)35(31-14)16-12(2-1-7-29-16)40-21(26,27)28/h1-7,13,36H,8-9H2,(H,37,38)/t13-/m0/s1.
What are the key properties of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid?
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid has a molecular weight of 593.83 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-2-[3-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 172828171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).