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

C20H21ClFN3O3 — CID 126650863

IUPAC3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OC(C)C)ccc2F)cc1Cl
InChIInChI=1S/C20H21ClFN3O3/c1-11(2)28-13-5-6-17(22)14(8-13)15-9-16(21)12(3)7-18(15)27-10-19-23-24-20(26)25(19)4/h5-9,11H,10H2,1-4H3,(H,24,26)
InChIKeyHBAASOZDUBMBOO-UHFFFAOYSA-N
MW405.86 g/mol
LogP4.24
Rot. Bonds6

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

3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650863) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650863
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OC(C)C)ccc2F)cc1Cl
InChIInChI=1S/C20H21ClFN3O3/c1-11(2)28-13-5-6-17(22)14(8-13)15-9-16(21)12(3)7-18(15)27-10-19-23-24-20(26)25(19)4/h5-9,11H,10H2,1-4H3,(H,24,26)
InChIKeyHBAASOZDUBMBOO-UHFFFAOYSA-N
XLogP4.24
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.24
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-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650863) is 3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cc(OC(C)C)ccc2F)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is HBAASOZDUBMBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-11(2)28-13-5-6-17(22)14(8-13)15-9-16(21)12(3)7-18(15)27-10-19-23-24-20(26)25(19)4/h5-9,11H,10H2,1-4H3,(H,24,26).
What are the key properties of 3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-(2-fluoro-5-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 405.86 g/mol, XLogP of 4.24, 6 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-propan-2-yloxyphenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).