ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate

C24H21ClF3N5O4 — CID 58243736

About ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 58243736) has the molecular formula C24H21ClF3N5O4 and a molecular weight of 535.91 g/mol. Its IUPAC name is ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate
• PubChem CID: 58243736
• Molecular Formula: C24H21ClF3N5O4
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.12
• IUPAC Name: ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate
• SMILES: CCOC(=O)c1noc(-c2cc(Cl)ccc2OC(C)(C)c2nnc(-c3ccccc3C(F)(F)F)n2C)n1
• InChI: InChI=1S/C24H21ClF3N5O4/c1-5-35-21(34)18-29-20(37-32-18)15-12-13(25)10-11-17(15)36-23(2,3)22-31-30-19(33(22)4)14-8-6-7-9-16(14)24(26,27)28/h6-12H,5H2,1-4H3
• InChIKey: GMNXGGVLULEDMC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 105.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate?

The IUPAC name of ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate (CID 58243736) is ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate?

The canonical SMILES for ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(Cl)ccc2OC(C)(C)c2nnc(-c3ccccc3C(F)(F)F)n2C)n1.

What is the InChIKey of ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate?

The InChIKey is GMNXGGVLULEDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O4/c1-5-35-21(34)18-29-20(37-32-18)15-12-13(25)10-11-17(15)36-23(2,3)22-31-30-19(33(22)4)14-8-6-7-9-16(14)24(26,27)28/h6-12H,5H2,1-4H3.

What are the key properties of ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate?

ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 535.91 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-chloro-2-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]phenyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 58243736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).