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

C18H19N3O2 — CID 3682675

IUPAC5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O2/c1-14-8-10-16(11-9-14)21-15(2)19-20(18(21)22)12-13-23-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyOZVPEFHNUTZTKH-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.73
Rot. Bonds5

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

5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 3682675) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID3682675
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O2/c1-14-8-10-16(11-9-14)21-15(2)19-20(18(21)22)12-13-23-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3
InChIKeyOZVPEFHNUTZTKH-UHFFFAOYSA-N
XLogP2.73
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 3682675) is 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is Cc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1.
What is the InChIKey of 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is OZVPEFHNUTZTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-14-8-10-16(11-9-14)21-15(2)19-20(18(21)22)12-13-23-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 309.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylphenyl)-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3682675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).