5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one

C21H32FN3O4 — CID 134470213

IUPAC5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCCC(C)Oc1cc(-n2nc(C(C)OC(C)OCC)n(C)c2=O)c(F)cc1C
InChIInChI=1S/C21H32FN3O4/c1-8-10-14(4)28-19-12-18(17(22)11-13(19)3)25-21(26)24(7)20(23-25)15(5)29-16(6)27-9-2/h11-12,14-16H,8-10H2,1-7H3
InChIKeyFBDAXUZXUXYQOF-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.05
Rot. Bonds10

About 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one

5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 134470213) has the molecular formula C21H32FN3O4 and a molecular weight of 409.50 g/mol. Its IUPAC name is 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID134470213
Molecular FormulaC21H32FN3O4
Molecular Weight409.50 g/mol
Exact Mass409.24
IUPAC Name5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one
SMILESCCCC(C)Oc1cc(-n2nc(C(C)OC(C)OCC)n(C)c2=O)c(F)cc1C
InChIInChI=1S/C21H32FN3O4/c1-8-10-14(4)28-19-12-18(17(22)11-13(19)3)25-21(26)24(7)20(23-25)15(5)29-16(6)27-9-2/h11-12,14-16H,8-10H2,1-7H3
InChIKeyFBDAXUZXUXYQOF-UHFFFAOYSA-N
XLogP4.05
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one (CID 134470213) is 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one is CCCC(C)Oc1cc(-n2nc(C(C)OC(C)OCC)n(C)c2=O)c(F)cc1C.
What is the InChIKey of 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is FBDAXUZXUXYQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O4/c1-8-10-14(4)28-19-12-18(17(22)11-13(19)3)25-21(26)24(7)20(23-25)15(5)29-16(6)27-9-2/h11-12,14-16H,8-10H2,1-7H3.
What are the key properties of 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 409.50 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethoxyethoxy)ethyl]-2-(2-fluoro-4-methyl-5-pentan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134470213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).