1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C11H10F3N3OS — CID 62580168

IUPAC1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCc1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)s1
InChIInChI=1S/C11H10F3N3OS/c1-2-7-3-4-8(19-7)5-17-6-9(15-16-17)10(18)11(12,13)14/h3-4,6H,2,5H2,1H3
InChIKeyUBJKHYSRLSRNIG-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.70
Rot. Bonds4

About 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580168) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580168
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCc1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)s1
InChIInChI=1S/C11H10F3N3OS/c1-2-7-3-4-8(19-7)5-17-6-9(15-16-17)10(18)11(12,13)14/h3-4,6H,2,5H2,1H3
InChIKeyUBJKHYSRLSRNIG-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone 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-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580168) is 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is CCc1ccc(Cn2cc(C(=O)C(F)(F)F)nn2)s1.
What is the InChIKey of 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is UBJKHYSRLSRNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-2-7-3-4-8(19-7)5-17-6-9(15-16-17)10(18)11(12,13)14/h3-4,6H,2,5H2,1H3.
What are the key properties of 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 289.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).