[(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate

C22H15ClF6N7O6P-2 — CID 142563951

About [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate

[(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate (PubChem CID 142563951) has the molecular formula C22H15ClF6N7O6P-2 and a molecular weight of 653.82 g/mol. Its IUPAC name is [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate
• PubChem CID: 142563951
• Molecular Formula: C22H15ClF6N7O6P-2
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.04
• IUPAC Name: [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate
• SMILES: NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](OP(=O)([O-])[O-])C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H17ClF6N7O6P/c23-12-7-5-11(6-8-12)18-33-35(20(38)34(18)9-15(22(27,28)29)42-43(39,40)41)10-16-31-19(17(30)37)36(32-16)14-4-2-1-3-13(14)21(24,25)26/h1-8,15H,9-10H2,(H2,30,37)(H2,39,40,41)/p-2/t15-/m0/s1
• InChIKey: MXQKGHNSEIYLIN-HNNXBMFYSA-L
• XLogP: 1.89
• TPSA: 186.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate?

The IUPAC name of [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate (CID 142563951) is [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate.

What is the SMILES notation for [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate?

The canonical SMILES for [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate is NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](OP(=O)([O-])[O-])C(F)(F)F)c2=O)nn1-c1ccccc1C(F)(F)F.

What is the InChIKey of [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate?

The InChIKey is MXQKGHNSEIYLIN-HNNXBMFYSA-L. The full InChI is InChI=1S/C22H17ClF6N7O6P/c23-12-7-5-11(6-8-12)18-33-35(20(38)34(18)9-15(22(27,28)29)42-43(39,40)41)10-16-31-19(17(30)37)36(32-16)14-4-2-1-3-13(14)21(24,25)26/h1-8,15H,9-10H2,(H2,30,37)(H2,39,40,41)/p-2/t15-/m0/s1.

What are the key properties of [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate?

[(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate has a molecular weight of 653.82 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[1-[[5-carbamoyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3-(4-chlorophenyl)-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl] phosphate is sourced from PubChem (CID 142563951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).