2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone

C9H10F3N3O — CID 175926411

IUPAC2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
SMILESO=C(CC1CC1)c1cnnn1CC(F)(F)F
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)5-15-7(4-13-14-15)8(16)3-6-1-2-6/h4,6H,1-3,5H2
InChIKeyQGQKNSZKWKLJMR-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.82
Rot. Bonds4

About 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone

2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone (PubChem CID 175926411) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
PubChem CID175926411
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
SMILESO=C(CC1CC1)c1cnnn1CC(F)(F)F
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)5-15-7(4-13-14-15)8(16)3-6-1-2-6/h4,6H,1-3,5H2
InChIKeyQGQKNSZKWKLJMR-UHFFFAOYSA-N
XLogP1.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone (CID 175926411) is 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone is O=C(CC1CC1)c1cnnn1CC(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
The InChIKey is QGQKNSZKWKLJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)5-15-7(4-13-14-15)8(16)3-6-1-2-6/h4,6H,1-3,5H2.
What are the key properties of 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone?
2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone has a molecular weight of 233.19 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 175926411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).