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

C23H21ClF3N7O5S — CID 160713981

About 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-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-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 160713981) has the molecular formula C23H21ClF3N7O5S and a molecular weight of 599.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-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 Name: 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 160713981
• Molecular Formula: C23H21ClF3N7O5S
• Molecular Weight: 599.98 g/mol
• Exact Mass: 599.10
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: CS(=O)(=O)CC(=O)Cc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C23H21ClF3N7O5S/c1-40(38,39)12-17(35)9-15-3-2-8-28-20(15)34-13-29-19(30-34)11-33-22(37)32(10-18(36)23(25,26)27)21(31-33)14-4-6-16(24)7-5-14/h2-8,13,18,36H,9-12H2,1H3/t18-/m0/s1
• InChIKey: RSFNLFQGUFFEEN-SFHVURJKSA-N
• XLogP: 1.47
• TPSA: 154.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.98
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-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-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 160713981) is 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-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-[3-(3-methylsulfonyl-2-oxopropyl)-2-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-[3-(3-methylsulfonyl-2-oxopropyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CS(=O)(=O)CC(=O)Cc1cccnc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-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 RSFNLFQGUFFEEN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClF3N7O5S/c1-40(38,39)12-17(35)9-15-3-2-8-28-20(15)34-13-29-19(30-34)11-33-22(37)32(10-18(36)23(25,26)27)21(31-33)14-4-6-16(24)7-5-14/h2-8,13,18,36H,9-12H2,1H3/t18-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-[3-(3-methylsulfonyl-2-oxopropyl)-2-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-[3-(3-methylsulfonyl-2-oxopropyl)-2-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 599.98 g/mol, XLogP of 1.47, 10 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-[3-(3-methylsulfonyl-2-oxopropyl)-2-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 160713981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).