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

C23H16Cl3F3N4O2 — CID 86690926

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

5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 86690926) has the molecular formula C23H16Cl3F3N4O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 86690926
• Molecular Formula: C23H16Cl3F3N4O2
• Molecular Weight: 543.76 g/mol
• Exact Mass: 542.03
• IUPAC Name: 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2cncc(-c3cccc(Cl)c3Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
• InChI: InChI=1S/C23H16Cl3F3N4O2/c24-16-6-4-14(5-7-16)21-31-33(22(35)32(21)12-19(34)23(27,28)29)11-13-8-15(10-30-9-13)17-2-1-3-18(25)20(17)26/h1-10,19,34H,11-12H2/t19-/m0/s1
• InChIKey: OPXBZHVGBMNHFG-IBGZPJMESA-N
• XLogP: 5.71
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The IUPAC name of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 86690926) is 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]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-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is O=c1n(Cc2cncc(-c3cccc(Cl)c3Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The InChIKey is OPXBZHVGBMNHFG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16Cl3F3N4O2/c24-16-6-4-14(5-7-16)21-31-33(22(35)32(21)12-19(34)23(27,28)29)11-13-8-15(10-30-9-13)17-2-1-3-18(25)20(17)26/h1-10,19,34H,11-12H2/t19-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 543.76 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)-3-pyridinyl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86690926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).