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

C21H23ClFN3O3 — CID 126651179

IUPAC3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC(C)C)ccc2F)cc1Cl
InChIInChI=1S/C21H23ClFN3O3/c1-12(2)10-28-14-5-6-18(23)15(8-14)16-9-17(22)13(3)7-19(16)29-11-20-24-25-21(27)26(20)4/h5-9,12H,10-11H2,1-4H3,(H,25,27)
InChIKeyHHSSPLZRXKXNPL-UHFFFAOYSA-N
MW419.88 g/mol
LogP4.49
Rot. Bonds7

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

3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126651179) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126651179
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC(C)C)ccc2F)cc1Cl
InChIInChI=1S/C21H23ClFN3O3/c1-12(2)10-28-14-5-6-18(23)15(8-14)16-9-17(22)13(3)7-19(16)29-11-20-24-25-21(27)26(20)4/h5-9,12H,10-11H2,1-4H3,(H,25,27)
InChIKeyHHSSPLZRXKXNPL-UHFFFAOYSA-N
XLogP4.49
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 54.49
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-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126651179) is 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)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-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OCC(C)C)ccc2F)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HHSSPLZRXKXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-12(2)10-28-14-5-6-18(23)15(8-14)16-9-17(22)13(3)7-19(16)29-11-20-24-25-21(27)26(20)4/h5-9,12H,10-11H2,1-4H3,(H,25,27).
What are the key properties of 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 419.88 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[2-fluoro-5-(2-methylpropoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126651179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).