4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

C17H16ClN3O2 — CID 3749647

IUPAC4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c1-13-19-20(11-12-23-16-5-3-2-4-6-16)17(22)21(13)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3
InChIKeyASAZLTYOWNNDLD-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.07
Rot. Bonds5

About 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one

4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 3749647) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID3749647
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2/c1-13-19-20(11-12-23-16-5-3-2-4-6-16)17(22)21(13)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3
InChIKeyASAZLTYOWNNDLD-UHFFFAOYSA-N
XLogP3.07
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 3749647) is 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is ASAZLTYOWNNDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-13-19-20(11-12-23-16-5-3-2-4-6-16)17(22)21(13)15-9-7-14(18)8-10-15/h2-10H,11-12H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 329.79 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3749647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).