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

C17H17N3O2 — CID 3380665

IUPAC5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-14-18-19(12-13-22-16-10-6-3-7-11-16)17(21)20(14)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3
InChIKeyVCQISNTXRSXCHM-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.42
Rot. Bonds5

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

5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one (PubChem CID 3380665) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one
PubChem CID3380665
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C17H17N3O2/c1-14-18-19(12-13-22-16-10-6-3-7-11-16)17(21)20(14)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3
InChIKeyVCQISNTXRSXCHM-UHFFFAOYSA-N
XLogP2.42
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one (CID 3380665) is 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one is Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is VCQISNTXRSXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-14-18-19(12-13-22-16-10-6-3-7-11-16)17(21)20(14)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3.
What are the key properties of 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one?
5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 295.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3380665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).