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

C17H15Cl2N3O2 — CID 126650962

IUPAC3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2ccccc2Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O2/c1-10-7-15(24-9-16-20-21-17(23)22(16)2)12(8-14(10)19)11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyICSWOVYCRRINDV-UHFFFAOYSA-N
MW364.23 g/mol
LogP3.97
Rot. Bonds4

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

3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 126650962) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID126650962
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Name3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2n[nH]c(=O)n2C)c(-c2ccccc2Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N3O2/c1-10-7-15(24-9-16-20-21-17(23)22(16)2)12(8-14(10)19)11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyICSWOVYCRRINDV-UHFFFAOYSA-N
XLogP3.97
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 126650962) is 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2ccccc2Cl)cc1Cl.
What is the InChIKey of 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ICSWOVYCRRINDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c1-10-7-15(24-9-16-20-21-17(23)22(16)2)12(8-14(10)19)11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 364.23 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(2-chlorophenyl)-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 126650962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).