2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid

C19H13F6N3O4 — CID 171612793

IUPAC2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F
InChIInChI=1S/C19H13F6N3O4/c20-18(21,22)12-2-4-13(5-3-12)27-10-26-28(17(27)31)8-11-1-6-15(32-9-16(29)30)14(7-11)19(23,24)25/h1-7,10H,8-9H2,(H,29,30)
InChIKeyZUSMSWUSDDUTLB-UHFFFAOYSA-N
MW461.32 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid

2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 171612793) has the molecular formula C19H13F6N3O4 and a molecular weight of 461.32 g/mol. Its IUPAC name is 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID171612793
Molecular FormulaC19H13F6N3O4
Molecular Weight461.32 g/mol
Exact Mass461.08
IUPAC Name2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F
InChIInChI=1S/C19H13F6N3O4/c20-18(21,22)12-2-4-13(5-3-12)27-10-26-28(17(27)31)8-11-1-6-15(32-9-16(29)30)14(7-11)19(23,24)25/h1-7,10H,8-9H2,(H,29,30)
InChIKeyZUSMSWUSDDUTLB-UHFFFAOYSA-N
XLogP3.58
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid (CID 171612793) is 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is ZUSMSWUSDDUTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O4/c20-18(21,22)12-2-4-13(5-3-12)27-10-26-28(17(27)31)8-11-1-6-15(32-9-16(29)30)14(7-11)19(23,24)25/h1-7,10H,8-9H2,(H,29,30).
What are the key properties of 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 461.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 171612793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).