3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one

C26H25N3O — CID 21332077

IUPAC3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(c1ccccc1)(c1ccc(-c2ccccc2)cc1)n1cnnc1
InChIInChI=1S/C26H25N3O/c1-25(2,3)24(30)26(29-18-27-28-19-29,22-12-8-5-9-13-22)23-16-14-21(15-17-23)20-10-6-4-7-11-20/h4-19H,1-3H3
InChIKeyPTWYAYADIMHBPK-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.35
Rot. Bonds5

About 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one

3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one (PubChem CID 21332077) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one
PubChem CID21332077
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(c1ccccc1)(c1ccc(-c2ccccc2)cc1)n1cnnc1
InChIInChI=1S/C26H25N3O/c1-25(2,3)24(30)26(29-18-27-28-19-29,22-12-8-5-9-13-22)23-16-14-21(15-17-23)20-10-6-4-7-11-20/h4-19H,1-3H3
InChIKeyPTWYAYADIMHBPK-UHFFFAOYSA-N
XLogP5.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one (CID 21332077) is 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one is CC(C)(C)C(=O)C(c1ccccc1)(c1ccc(-c2ccccc2)cc1)n1cnnc1.
What is the InChIKey of 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one?
The InChIKey is PTWYAYADIMHBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O/c1-25(2,3)24(30)26(29-18-27-28-19-29,22-12-8-5-9-13-22)23-16-14-21(15-17-23)20-10-6-4-7-11-20/h4-19H,1-3H3.
What are the key properties of 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one?
3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one has a molecular weight of 395.51 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenyl-1-(4-phenylphenyl)-1-(1,2,4-triazol-4-yl)butan-2-one is sourced from PubChem (CID 21332077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).