2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate

C24H23F6N3O4 — CID 175847259

IUPAC2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1c(C)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F
InChIInChI=1S/C24H23F6N3O4/c1-4-20(34)36-12-15(3)37-21-14(2)9-16(10-19(21)24(28,29)30)11-33-22(35)32(13-31-33)18-7-5-17(6-8-18)23(25,26)27/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyAPVOPISXXXFCNP-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.15
Rot. Bonds8

About 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate

2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate (PubChem CID 175847259) has the molecular formula C24H23F6N3O4 and a molecular weight of 531.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate
PubChem CID175847259
Molecular FormulaC24H23F6N3O4
Molecular Weight531.45 g/mol
Exact Mass531.16
IUPAC Name2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate
SMILESCCC(=O)OCC(C)Oc1c(C)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F
InChIInChI=1S/C24H23F6N3O4/c1-4-20(34)36-12-15(3)37-21-14(2)9-16(10-19(21)24(28,29)30)11-33-22(35)32(13-31-33)18-7-5-17(6-8-18)23(25,26)27/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyAPVOPISXXXFCNP-UHFFFAOYSA-N
XLogP5.15
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate?
The IUPAC name of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate (CID 175847259) is 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate.
What is the SMILES notation for 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate?
The canonical SMILES for 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate is CCC(=O)OCC(C)Oc1c(C)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F.
What is the InChIKey of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate?
The InChIKey is APVOPISXXXFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O4/c1-4-20(34)36-12-15(3)37-21-14(2)9-16(10-19(21)24(28,29)30)11-33-22(35)32(13-31-33)18-7-5-17(6-8-18)23(25,26)27/h5-10,13,15H,4,11-12H2,1-3H3.
What are the key properties of 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate?
2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate has a molecular weight of 531.45 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propyl propanoate is sourced from PubChem (CID 175847259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).