3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one

C18H19N3O — CID 2737873

IUPAC3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)c1ccc(-c2nc(=O)[nH]n2-c2ccccc2)cc1
InChIInChI=1S/C18H19N3O/c1-18(2,3)14-11-9-13(10-12-14)16-19-17(22)20-21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)
InChIKeyMLJPUSSCLJDNCV-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.53
Rot. Bonds2

About 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one

3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 2737873) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one
PubChem CID2737873
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one
SMILESCC(C)(C)c1ccc(-c2nc(=O)[nH]n2-c2ccccc2)cc1
InChIInChI=1S/C18H19N3O/c1-18(2,3)14-11-9-13(10-12-14)16-19-17(22)20-21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)
InChIKeyMLJPUSSCLJDNCV-UHFFFAOYSA-N
XLogP3.53
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one (CID 2737873) is 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one is CC(C)(C)c1ccc(-c2nc(=O)[nH]n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is MLJPUSSCLJDNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-18(2,3)14-11-9-13(10-12-14)16-19-17(22)20-21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22).
What are the key properties of 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one?
3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 293.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2737873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).