5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C24H22ClF4N7O3 — CID 155045507

About 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155045507) has the molecular formula C24H22ClF4N7O3 and a molecular weight of 567.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155045507
• Molecular Formula: C24H22ClF4N7O3
• Molecular Weight: 567.93 g/mol
• Exact Mass: 567.14
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: O=c1n(Cc2nc(N3CCOCC3)n(-c3cccc(F)c3)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F
• InChI: InChI=1S/C24H22ClF4N7O3/c25-16-6-4-15(5-7-16)21-32-35(23(38)34(21)13-19(37)24(27,28)29)14-20-30-22(33-8-10-39-11-9-33)36(31-20)18-3-1-2-17(26)12-18/h1-7,12,19,37H,8-11,13-14H2
• InChIKey: CGQHESCHZFEXMK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 103.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.93
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155045507) is 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is O=c1n(Cc2nc(N3CCOCC3)n(-c3cccc(F)c3)n2)nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F.

What is the InChIKey of 5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is CGQHESCHZFEXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N7O3/c25-16-6-4-15(5-7-16)21-32-35(23(38)34(21)13-19(37)24(27,28)29)14-20-30-22(33-8-10-39-11-9-33)36(31-20)18-3-1-2-17(26)12-18/h1-7,12,19,37H,8-11,13-14H2.

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

5-(4-chlorophenyl)-2-[[1-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 567.93 g/mol, XLogP of 2.89, 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-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155045507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).