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

C22H23ClFN3O4 — CID 126650424

IUPAC3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC3CCCO3)ccc2F)cc1Cl
InChIInChI=1S/C22H23ClFN3O4/c1-13-8-20(31-12-21-25-26-22(28)27(21)2)17(10-18(13)23)16-9-14(5-6-19(16)24)30-11-15-4-3-7-29-15/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,26,28)
InChIKeyCVQBAGLJZYUDKO-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.01
Rot. Bonds7

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

3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650424) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650424
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC3CCCO3)ccc2F)cc1Cl
InChIInChI=1S/C22H23ClFN3O4/c1-13-8-20(31-12-21-25-26-22(28)27(21)2)17(10-18(13)23)16-9-14(5-6-19(16)24)30-11-15-4-3-7-29-15/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,26,28)
InChIKeyCVQBAGLJZYUDKO-UHFFFAOYSA-N
XLogP4.01
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.01
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-(oxolan-2-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-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650424) is 3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-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-(oxolan-2-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-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC3CCCO3)ccc2F)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is CVQBAGLJZYUDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-13-8-20(31-12-21-25-26-22(28)27(21)2)17(10-18(13)23)16-9-14(5-6-19(16)24)30-11-15-4-3-7-29-15/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,26,28).
What are the key properties of 3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 447.89 g/mol, XLogP of 4.01, 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-(oxolan-2-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).