2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone

C9H6F3N3OS — CID 62579984

IUPAC2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(Cc2cccs2)nn1)C(F)(F)F
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)8(16)7-5-15(14-13-7)4-6-2-1-3-17-6/h1-3,5H,4H2
InChIKeyBLOKJRQXCDKGHO-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.13
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone (PubChem CID 62579984) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone
PubChem CID62579984
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone
SMILESO=C(c1cn(Cc2cccs2)nn1)C(F)(F)F
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)8(16)7-5-15(14-13-7)4-6-2-1-3-17-6/h1-3,5H,4H2
InChIKeyBLOKJRQXCDKGHO-UHFFFAOYSA-N
XLogP2.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone (CID 62579984) is 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone is O=C(c1cn(Cc2cccs2)nn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone?
The InChIKey is BLOKJRQXCDKGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c10-9(11,12)8(16)7-5-15(14-13-7)4-6-2-1-3-17-6/h1-3,5H,4H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone has a molecular weight of 261.23 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(thiophen-2-ylmethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 62579984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).