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

C20H21N3O2 — CID 6451955

IUPAC3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3
InChIKeyUKZCPXGKCGMLBY-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.14
Rot. Bonds5

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

3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 6451955) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID6451955
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3
InChIKeyUKZCPXGKCGMLBY-UHFFFAOYSA-N
XLogP4.14
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bitertanol
CID 91656
1-(4-Octylphenoxy)-3-(tetrazol-1-yl)propan-2-one
CID 132819845
1-(4-Phenylphenoxy)-3-(tetrazol-1-yl)propan-2-one
CID 132819856
1-[2-(4-benzylphenoxy)ethyl]-1H-1,2,4-triazole
CID 976124
1-[3-(4-Phenylphenoxy)propyl]-1,2,4-triazole
CID 2199160
1-{2-[2-(4-biphenylyloxy)ethoxy]ethyl}-1H-1,2,4-triazole
CID 2199683
1-[(3R)-3-(4-methoxyphenyl)hexyl]-1,2,4-triazole
CID 25170485
1-[(3R)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
CID 25170665
1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
CID 25170666
1-[(3R)-3-(4-methoxyphenyl)heptyl]-1,2,4-triazole
CID 44227417
1-[(3S)-3-(4-methoxyphenyl)heptyl]-1,2,4-triazole
CID 44227418
1-(4-Octylphenoxy)-3-(1,2,4-triazol-1-yl)propan-2-one
CID 132819844

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one (CID 6451955) is 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(C)C(=O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1.
What is the InChIKey of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is UKZCPXGKCGMLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,19H,1-3H3.
What are the key properties of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one?
3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 335.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 6451955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).