1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone

C12H15FN6O2 — CID 144992875

IUPAC1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(CCC(F)Cn2cc(C(C)=O)nn2)nn1
InChIInChI=1S/C12H15FN6O2/c1-8(20)11-6-18(16-14-11)4-3-10(13)5-19-7-12(9(2)21)15-17-19/h6-7,10H,3-5H2,1-2H3
InChIKeyYPXXNKGNGUWBOH-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.70
Rot. Bonds7

About 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone

1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone (PubChem CID 144992875) has the molecular formula C12H15FN6O2 and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone
PubChem CID144992875
Molecular FormulaC12H15FN6O2
Molecular Weight294.29 g/mol
Exact Mass294.12
IUPAC Name1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(CCC(F)Cn2cc(C(C)=O)nn2)nn1
InChIInChI=1S/C12H15FN6O2/c1-8(20)11-6-18(16-14-11)4-3-10(13)5-19-7-12(9(2)21)15-17-19/h6-7,10H,3-5H2,1-2H3
InChIKeyYPXXNKGNGUWBOH-UHFFFAOYSA-N
XLogP0.70
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone (CID 144992875) is 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone is CC(=O)c1cn(CCC(F)Cn2cc(C(C)=O)nn2)nn1.
What is the InChIKey of 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone?
The InChIKey is YPXXNKGNGUWBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN6O2/c1-8(20)11-6-18(16-14-11)4-3-10(13)5-19-7-12(9(2)21)15-17-19/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone?
1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone has a molecular weight of 294.29 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-acetyltriazol-1-yl)-3-fluorobutyl]triazol-4-yl]ethanone is sourced from PubChem (CID 144992875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).