3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

C23H25ClFN3O4 — CID 126650253

IUPAC3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC3CCOCC3)ccc2F)cc1Cl
InChIInChI=1S/C23H25ClFN3O4/c1-14-9-21(32-13-22-26-27-23(29)28(22)2)18(11-19(14)24)17-10-16(3-4-20(17)25)31-12-15-5-7-30-8-6-15/h3-4,9-11,15H,5-8,12-13H2,1-2H3,(H,27,29)
InChIKeyBZFFACAGXFDERD-UHFFFAOYSA-N
MW461.92 g/mol
LogP4.26
Rot. Bonds7

About 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650253) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650253
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC3CCOCC3)ccc2F)cc1Cl
InChIInChI=1S/C23H25ClFN3O4/c1-14-9-21(32-13-22-26-27-23(29)28(22)2)18(11-19(14)24)17-10-16(3-4-20(17)25)31-12-15-5-7-30-8-6-15/h3-4,9-11,15H,5-8,12-13H2,1-2H3,(H,27,29)
InChIKeyBZFFACAGXFDERD-UHFFFAOYSA-N
XLogP4.26
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650253) is 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC3CCOCC3)ccc2F)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BZFFACAGXFDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c1-14-9-21(32-13-22-26-27-23(29)28(22)2)18(11-19(14)24)17-10-16(3-4-20(17)25)31-12-15-5-7-30-8-6-15/h3-4,9-11,15H,5-8,12-13H2,1-2H3,(H,27,29).
What are the key properties of 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 461.92 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).