2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one

C20H23N3O — CID 71652651

IUPAC2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O/c1-15-21-22(14-16-8-6-5-7-9-16)19(24)23(15)18-12-10-17(11-13-18)20(2,3)4/h5-13H,14H2,1-4H3
InChIKeyUZUSGCPYZDJBRK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.69
Rot. Bonds3

About 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one

2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 71652651) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID71652651
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O/c1-15-21-22(14-16-8-6-5-7-9-16)19(24)23(15)18-12-10-17(11-13-18)20(2,3)4/h5-13H,14H2,1-4H3
InChIKeyUZUSGCPYZDJBRK-UHFFFAOYSA-N
XLogP3.69
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one (CID 71652651) is 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is UZUSGCPYZDJBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-21-22(14-16-8-6-5-7-9-16)19(24)23(15)18-12-10-17(11-13-18)20(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one?
2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 321.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-tert-butylphenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).