2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone

C9H7F3N4O2 — CID 62581240

IUPAC2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone
SMILESCc1cc(Cn2cc(C(=O)C(F)(F)F)nn2)on1
InChIInChI=1S/C9H7F3N4O2/c1-5-2-6(18-14-5)3-16-4-7(13-15-16)8(17)9(10,11)12/h2,4H,3H2,1H3
InChIKeyCHHLYTYFHDGMQF-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.37
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone (PubChem CID 62581240) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone
PubChem CID62581240
Molecular FormulaC9H7F3N4O2
Molecular Weight260.18 g/mol
Exact Mass260.05
IUPAC Name2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone
SMILESCc1cc(Cn2cc(C(=O)C(F)(F)F)nn2)on1
InChIInChI=1S/C9H7F3N4O2/c1-5-2-6(18-14-5)3-16-4-7(13-15-16)8(17)9(10,11)12/h2,4H,3H2,1H3
InChIKeyCHHLYTYFHDGMQF-UHFFFAOYSA-N
XLogP1.37
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone (CID 62581240) is 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone is Cc1cc(Cn2cc(C(=O)C(F)(F)F)nn2)on1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is CHHLYTYFHDGMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c1-5-2-6(18-14-5)3-16-4-7(13-15-16)8(17)9(10,11)12/h2,4H,3H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 260.18 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 62581240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).