2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

C27H26Cl2F3N7O4 — CID 155071465

About 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one

2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 155071465) has the molecular formula C27H26Cl2F3N7O4 and a molecular weight of 640.45 g/mol. Its IUPAC name is 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 155071465
• Molecular Formula: C27H26Cl2F3N7O4
• Molecular Weight: 640.45 g/mol
• Exact Mass: 639.14
• IUPAC Name: 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: CC1(C)COCCN1C(=O)c1cccc(Cl)c1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C27H26Cl2F3N7O4/c1-26(2)14-43-11-10-37(26)24(41)18-4-3-5-19(29)22(18)39-15-33-21(34-39)13-38-25(42)36(12-20(40)27(30,31)32)23(35-38)16-6-8-17(28)9-7-16/h3-9,15,20,40H,10-14H2,1-2H3
• InChIKey: AOOWTQVFJIIITN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 155071465) is 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is CC1(C)COCCN1C(=O)c1cccc(Cl)c1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.

What is the InChIKey of 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The InChIKey is AOOWTQVFJIIITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N7O4/c1-26(2)14-43-11-10-37(26)24(41)18-4-3-5-19(29)22(18)39-15-33-21(34-39)13-38-25(42)36(12-20(40)27(30,31)32)23(35-38)16-6-8-17(28)9-7-16/h3-9,15,20,40H,10-14H2,1-2H3.

What are the key properties of 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one has a molecular weight of 640.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-chloro-6-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155071465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).