1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone

C22H23N3O — CID 14511325

IUPAC1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(C#Cc2ccccc2)N1C(C)(C)C
InChIInChI=1S/C22H23N3O/c1-17(26)21-23-25(19-13-9-6-10-14-19)20(24(21)22(2,3)4)16-15-18-11-7-5-8-12-18/h5-14,20H,1-4H3
InChIKeyILIXOYIORDLHQR-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.89
Rot. Bonds2

About 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 14511325) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID14511325
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(C#Cc2ccccc2)N1C(C)(C)C
InChIInChI=1S/C22H23N3O/c1-17(26)21-23-25(19-13-9-6-10-14-19)20(24(21)22(2,3)4)16-15-18-11-7-5-8-12-18/h5-14,20H,1-4H3
InChIKeyILIXOYIORDLHQR-UHFFFAOYSA-N
XLogP3.89
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 14511325) is 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)C(C#Cc2ccccc2)N1C(C)(C)C.
What is the InChIKey of 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is ILIXOYIORDLHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-17(26)21-23-25(19-13-9-6-10-14-19)20(24(21)22(2,3)4)16-15-18-11-7-5-8-12-18/h5-14,20H,1-4H3.
What are the key properties of 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 345.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-phenyl-3-(2-phenylethynyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 14511325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).