ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate

C27H34F3N3O4 — CID 142140258

About ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate

ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate (PubChem CID 142140258) has the molecular formula C27H34F3N3O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate
• PubChem CID: 142140258
• Molecular Formula: C27H34F3N3O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.25
• IUPAC Name: ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate
• SMILES: CC.CCCn1c(CCc2ccc(OCC(=O)OCC)c(C)c2)nn(-c2ccc(C(F)(F)F)cc2)c1=O
• InChI: InChI=1S/C25H28F3N3O4.C2H6/c1-4-14-30-22(29-31(24(30)33)20-10-8-19(9-11-20)25(26,27)28)13-7-18-6-12-21(17(3)15-18)35-16-23(32)34-5-2;1-2/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3;1-2H3
• InChIKey: DDLLKBOVSZENBS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate?

The IUPAC name of ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate (CID 142140258) is ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate.

What is the SMILES notation for ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate?

The canonical SMILES for ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate is CC.CCCn1c(CCc2ccc(OCC(=O)OCC)c(C)c2)nn(-c2ccc(C(F)(F)F)cc2)c1=O.

What is the InChIKey of ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate?

The InChIKey is DDLLKBOVSZENBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4.C2H6/c1-4-14-30-22(29-31(24(30)33)20-10-8-19(9-11-20)25(26,27)28)13-7-18-6-12-21(17(3)15-18)35-16-23(32)34-5-2;1-2/h6,8-12,15H,4-5,7,13-14,16H2,1-3H3;1-2H3.

What are the key properties of ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate?

ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate has a molecular weight of 521.58 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[2-methyl-4-[2-[5-oxo-4-propyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]phenoxy]acetate is sourced from PubChem (CID 142140258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).