2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone

C21H23N3O — CID 56528754

IUPAC2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCc1nc(-c2ccccc2)n(CC(=O)c2cc(C)c(C)c(C)c2C)n1
InChIInChI=1S/C21H23N3O/c1-13-11-19(16(4)15(3)14(13)2)20(25)12-24-21(22-17(5)23-24)18-9-7-6-8-10-18/h6-11H,12H2,1-5H3
InChIKeyYONFUXWDSNOYIM-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.37
Rot. Bonds4

About 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone

2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone (PubChem CID 56528754) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone
PubChem CID56528754
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCc1nc(-c2ccccc2)n(CC(=O)c2cc(C)c(C)c(C)c2C)n1
InChIInChI=1S/C21H23N3O/c1-13-11-19(16(4)15(3)14(13)2)20(25)12-24-21(22-17(5)23-24)18-9-7-6-8-10-18/h6-11H,12H2,1-5H3
InChIKeyYONFUXWDSNOYIM-UHFFFAOYSA-N
XLogP4.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone?
The IUPAC name of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone (CID 56528754) is 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone?
The canonical SMILES for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone is Cc1nc(-c2ccccc2)n(CC(=O)c2cc(C)c(C)c(C)c2C)n1.
What is the InChIKey of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone?
The InChIKey is YONFUXWDSNOYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13-11-19(16(4)15(3)14(13)2)20(25)12-24-21(22-17(5)23-24)18-9-7-6-8-10-18/h6-11H,12H2,1-5H3.
What are the key properties of 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone?
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone has a molecular weight of 333.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-1-(2,3,4,5-tetramethylphenyl)ethanone is sourced from PubChem (CID 56528754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).