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

C27H27ClF3N7O4 — CID 155165621

About 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155165621) has the molecular formula C27H27ClF3N7O4 and a molecular weight of 606.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155165621
• Molecular Formula: C27H27ClF3N7O4
• Molecular Weight: 606.01 g/mol
• Exact Mass: 605.18
• IUPAC Name: 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: CC1(C)CN(C(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)CCO1
• InChI: InChI=1S/C27H27ClF3N7O4/c1-26(2)15-35(11-12-42-26)24(40)19-5-3-4-6-20(19)38-16-32-22(33-38)14-37-25(41)36(13-21(39)27(29,30)31)23(34-37)17-7-9-18(28)10-8-17/h3-10,16,21,39H,11-15H2,1-2H3
• InChIKey: HAYYOQHIWCQKKD-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.01
LogP ≤ 5	3.17
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-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155165621) is 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is CC1(C)CN(C(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(CC(O)C(F)(F)F)c3=O)n2)CCO1.

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

The InChIKey is HAYYOQHIWCQKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O4/c1-26(2)15-35(11-12-42-26)24(40)19-5-3-4-6-20(19)38-16-32-22(33-38)14-37-25(41)36(13-21(39)27(29,30)31)23(34-37)17-7-9-18(28)10-8-17/h3-10,16,21,39H,11-15H2,1-2H3.

What are the key properties of 5-(4-chlorophenyl)-2-[[1-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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-[2-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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 606.01 g/mol, XLogP of 3.17, 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-(2,2-dimethylmorpholine-4-carbonyl)phenyl]-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 155165621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).