5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C26H25ClF3N7O4 — CID 155165783

About 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 155165783) has the molecular formula C26H25ClF3N7O4 and a molecular weight of 591.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 155165783
• Molecular Formula: C26H25ClF3N7O4
• Molecular Weight: 591.98 g/mol
• Exact Mass: 591.16
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: CC1COCCN1C(=O)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C26H25ClF3N7O4/c1-16-14-41-11-10-34(16)24(39)19-4-2-3-5-20(19)37-15-31-22(32-37)13-36-25(40)35(12-21(38)26(28,29)30)23(33-36)17-6-8-18(27)9-7-17/h2-9,15-16,21,38H,10-14H2,1H3/t16?,21-/m0/s1
• InChIKey: WXCCIDJMCCKYBX-MRNPHLECSA-N
• XLogP: 2.78
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.98
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 155165783) is 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC1COCCN1C(=O)c1ccccc1-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The InChIKey is WXCCIDJMCCKYBX-MRNPHLECSA-N. The full InChI is InChI=1S/C26H25ClF3N7O4/c1-16-14-41-11-10-34(16)24(39)19-4-2-3-5-20(19)37-15-31-22(32-37)13-36-25(40)35(12-21(38)26(28,29)30)23(33-36)17-6-8-18(27)9-7-17/h2-9,15-16,21,38H,10-14H2,1H3/t16?,21-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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 591.98 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-[[1-[2-(3-methylmorpholine-4-carbonyl)phenyl]-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 155165783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).