1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone

C6H6F3N3O — CID 62579973

IUPAC1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O/c1-2-12-3-4(10-11-12)5(13)6(7,8)9/h3H,2H2,1H3
InChIKeyKZVCMDYUGVGIKY-UHFFFAOYSA-N
MW193.13 g/mol
LogP1.04
Rot. Bonds2

About 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone

1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 62579973) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID62579973
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone
SMILESCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O/c1-2-12-3-4(10-11-12)5(13)6(7,8)9/h3H,2H2,1H3
InChIKeyKZVCMDYUGVGIKY-UHFFFAOYSA-N
XLogP1.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone (CID 62579973) is 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone is CCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is KZVCMDYUGVGIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-2-12-3-4(10-11-12)5(13)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 193.13 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyltriazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 62579973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).