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

C18H19N3O3 — CID 3705004

IUPAC4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O3/c1-14-19-20(12-13-24-17-6-4-3-5-7-17)18(22)21(14)15-8-10-16(23-2)11-9-15/h3-11H,12-13H2,1-2H3
InChIKeyDACGSRPWZBJGSH-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.43
Rot. Bonds6

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

4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 3705004) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
PubChem CID3705004
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O3/c1-14-19-20(12-13-24-17-6-4-3-5-7-17)18(22)21(14)15-8-10-16(23-2)11-9-15/h3-11H,12-13H2,1-2H3
InChIKeyDACGSRPWZBJGSH-UHFFFAOYSA-N
XLogP2.43
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 3705004) is 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is COc1ccc(-n2c(C)nn(CCOc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is DACGSRPWZBJGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-14-19-20(12-13-24-17-6-4-3-5-7-17)18(22)21(14)15-8-10-16(23-2)11-9-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one?
4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 325.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-methyl-2-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 3705004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).