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

C20H15ClF3N7O4 — CID 142564763

About 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

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 (PubChem CID 142564763) has the molecular formula C20H15ClF3N7O4 and a molecular weight of 509.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142564763
• Molecular Formula: C20H15ClF3N7O4
• Molecular Weight: 509.83 g/mol
• Exact Mass: 509.08
• IUPAC Name: 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
• SMILES: O=C(O)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C20H15ClF3N7O4/c21-12-5-3-11(4-6-12)17-28-30(19(35)29(17)8-14(32)20(22,23)24)9-15-26-10-31(27-15)13-2-1-7-25-16(13)18(33)34/h1-7,10,14,32H,8-9H2,(H,33,34)/t14-/m0/s1
• InChIKey: LZEHRRJWINPHCT-AWEZNQCLSA-N
• XLogP: 2.01
• TPSA: 140.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)c1ncccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 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?

The InChIKey is LZEHRRJWINPHCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15ClF3N7O4/c21-12-5-3-11(4-6-12)17-28-30(19(35)29(17)8-14(32)20(22,23)24)9-15-26-10-31(27-15)13-2-1-7-25-16(13)18(33)34/h1-7,10,14,32H,8-9H2,(H,33,34)/t14-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 509.83 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142564763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).