3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

C19H19ClFN3O3 — CID 126650779

IUPAC3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2n[nH]c(=O)n2C)c1
InChIInChI=1S/C19H19ClFN3O3/c1-4-26-12-5-6-16(21)13(8-12)14-9-15(20)11(2)7-17(14)27-10-18-22-23-19(25)24(18)3/h5-9H,4,10H2,1-3H3,(H,23,25)
InChIKeyGIXREJIKUFMSMV-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.85
Rot. Bonds6

About 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650779) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650779
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCOc1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2n[nH]c(=O)n2C)c1
InChIInChI=1S/C19H19ClFN3O3/c1-4-26-12-5-6-16(21)13(8-12)14-9-15(20)11(2)7-17(14)27-10-18-22-23-19(25)24(18)3/h5-9H,4,10H2,1-3H3,(H,23,25)
InChIKeyGIXREJIKUFMSMV-UHFFFAOYSA-N
XLogP3.85
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650779) is 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is CCOc1ccc(F)c(-c2cc(Cl)c(C)cc2OCc2n[nH]c(=O)n2C)c1.
What is the InChIKey of 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GIXREJIKUFMSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-4-26-12-5-6-16(21)13(8-12)14-9-15(20)11(2)7-17(14)27-10-18-22-23-19(25)24(18)3/h5-9H,4,10H2,1-3H3,(H,23,25).
What are the key properties of 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 391.83 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(5-ethoxy-2-fluorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).