1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone

C16H17F3N4O2 — CID 138045939

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1nc(C)n(C2CN(C(=O)C(O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C16H17F3N4O2/c1-9-20-10(2)23(21-9)13-7-22(8-13)15(25)14(24)11-4-3-5-12(6-11)16(17,18)19/h3-6,13-14,24H,7-8H2,1-2H3
InChIKeyDFSVYZWPHVMKEY-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.03
Rot. Bonds3

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 138045939) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID138045939
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1nc(C)n(C2CN(C(=O)C(O)c3cccc(C(F)(F)F)c3)C2)n1
InChIInChI=1S/C16H17F3N4O2/c1-9-20-10(2)23(21-9)13-7-22(8-13)15(25)14(24)11-4-3-5-12(6-11)16(17,18)19/h3-6,13-14,24H,7-8H2,1-2H3
InChIKeyDFSVYZWPHVMKEY-UHFFFAOYSA-N
XLogP2.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone 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

2-hydroxy-1-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 154845337
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
CID 154835833
1-(7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
CID 154842855
1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone
CID 154835572
[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138994057
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 175864907
3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidine-1-carbonyl]-N-methylbenzamide
CID 95777623
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 120996972
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone (CID 138045939) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1nc(C)n(C2CN(C(=O)C(O)c3cccc(C(F)(F)F)c3)C2)n1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DFSVYZWPHVMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-9-20-10(2)23(21-9)13-7-22(8-13)15(25)14(24)11-4-3-5-12(6-11)16(17,18)19/h3-6,13-14,24H,7-8H2,1-2H3.
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 354.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 138045939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).