3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one

C22H25N3O — CID 70605665

IUPAC3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(C(C(=O)n2cncn2)(c2ccc(C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O/c1-16-6-10-18(11-7-16)22(21(3,4)5,19-12-8-17(2)9-13-19)20(26)25-15-23-14-24-25/h6-15H,1-5H3
InChIKeyITKJFHGNVIEUEF-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.57
Rot. Bonds3

About 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one

3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 70605665) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID70605665
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one
SMILESCc1ccc(C(C(=O)n2cncn2)(c2ccc(C)cc2)C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O/c1-16-6-10-18(11-7-16)22(21(3,4)5,19-12-8-17(2)9-13-19)20(26)25-15-23-14-24-25/h6-15H,1-5H3
InChIKeyITKJFHGNVIEUEF-UHFFFAOYSA-N
XLogP4.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one (CID 70605665) is 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one is Cc1ccc(C(C(=O)n2cncn2)(c2ccc(C)cc2)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is ITKJFHGNVIEUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-6-10-18(11-7-16)22(21(3,4)5,19-12-8-17(2)9-13-19)20(26)25-15-23-14-24-25/h6-15H,1-5H3.
What are the key properties of 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one?
3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,2-bis(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 70605665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).