4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

C15H15F4N3O4 — CID 146483845

IUPAC4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCCc1nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)O)cc2F)c(=O)n1C
InChIInChI=1S/C15H15F4N3O4/c1-4-12-20-22(14(25)21(12)3)10-6-11(26-7(2)15(17,18)19)8(13(23)24)5-9(10)16/h5-7H,4H2,1-3H3,(H,23,24)
InChIKeyYNKZTRYAFWKLEF-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.30
Rot. Bonds5

About 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (PubChem CID 146483845) has the molecular formula C15H15F4N3O4 and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
PubChem CID146483845
Molecular FormulaC15H15F4N3O4
Molecular Weight377.29 g/mol
Exact Mass377.10
IUPAC Name4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
SMILESCCc1nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)O)cc2F)c(=O)n1C
InChIInChI=1S/C15H15F4N3O4/c1-4-12-20-22(14(25)21(12)3)10-6-11(26-7(2)15(17,18)19)8(13(23)24)5-9(10)16/h5-7H,4H2,1-3H3,(H,23,24)
InChIKeyYNKZTRYAFWKLEF-UHFFFAOYSA-N
XLogP2.30
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The IUPAC name of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid (CID 146483845) is 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid.
What is the SMILES notation for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The canonical SMILES for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is CCc1nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)O)cc2F)c(=O)n1C.
What is the InChIKey of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
The InChIKey is YNKZTRYAFWKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O4/c1-4-12-20-22(14(25)21(12)3)10-6-11(26-7(2)15(17,18)19)8(13(23)24)5-9(10)16/h5-7H,4H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid?
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid has a molecular weight of 377.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid is sourced from PubChem (CID 146483845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).