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

C18H17ClFN3O3 — CID 126651175

IUPAC3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(-c2cc(Cl)c(C)cc2OCc2n[nH]c(=O)n2C)c1F
InChIInChI=1S/C18H17ClFN3O3/c1-10-7-15(26-9-16-21-22-18(24)23(16)2)12(8-13(10)19)11-5-4-6-14(25-3)17(11)20/h4-8H,9H2,1-3H3,(H,22,24)
InChIKeyPKGGNAOBELTZEP-UHFFFAOYSA-N
MW377.80 g/mol
LogP3.46
Rot. Bonds5

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

3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126651175) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126651175
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(-c2cc(Cl)c(C)cc2OCc2n[nH]c(=O)n2C)c1F
InChIInChI=1S/C18H17ClFN3O3/c1-10-7-15(26-9-16-21-22-18(24)23(16)2)12(8-13(10)19)11-5-4-6-14(25-3)17(11)20/h4-8H,9H2,1-3H3,(H,22,24)
InChIKeyPKGGNAOBELTZEP-UHFFFAOYSA-N
XLogP3.46
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.46
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-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126651175) is 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is COc1cccc(-c2cc(Cl)c(C)cc2OCc2n[nH]c(=O)n2C)c1F.
What is the InChIKey of 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is PKGGNAOBELTZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-10-7-15(26-9-16-21-22-18(24)23(16)2)12(8-13(10)19)11-5-4-6-14(25-3)17(11)20/h4-8H,9H2,1-3H3,(H,22,24).
What are the key properties of 3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-(2-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 377.80 g/mol, XLogP of 3.46, 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-fluoro-3-methoxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126651175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).