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

C19H17ClF3N3O3 — CID 126651132

IUPAC3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(F)(F)F)cc1-c1cc(Cl)c(C)cc1OCc1n[nH]c(=O)n1C
InChIInChI=1S/C19H17ClF3N3O3/c1-10-6-16(29-9-17-24-25-18(27)26(17)2)13(8-14(10)20)12-7-11(19(21,22)23)4-5-15(12)28-3/h4-8H,9H2,1-3H3,(H,25,27)
InChIKeyQLKRIHYHAROYEU-UHFFFAOYSA-N
MW427.81 g/mol
LogP4.34
Rot. Bonds5

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

3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126651132) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126651132
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC Name3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(F)(F)F)cc1-c1cc(Cl)c(C)cc1OCc1n[nH]c(=O)n1C
InChIInChI=1S/C19H17ClF3N3O3/c1-10-6-16(29-9-17-24-25-18(27)26(17)2)13(8-14(10)20)12-7-11(19(21,22)23)4-5-15(12)28-3/h4-8H,9H2,1-3H3,(H,25,27)
InChIKeyQLKRIHYHAROYEU-UHFFFAOYSA-N
XLogP4.34
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.34
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-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126651132) is 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is COc1ccc(C(F)(F)F)cc1-c1cc(Cl)c(C)cc1OCc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is QLKRIHYHAROYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c1-10-6-16(29-9-17-24-25-18(27)26(17)2)13(8-14(10)20)12-7-11(19(21,22)23)4-5-15(12)28-3/h4-8H,9H2,1-3H3,(H,25,27).
What are the key properties of 3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-[2-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 427.81 g/mol, XLogP of 4.34, 5 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-methoxy-5-(trifluoromethyl)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126651132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).