1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one

C11H14F3N3O — CID 134577508

IUPAC1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2n(n1)C(C(F)(F)CF)CC2
InChIInChI=1S/C11H14F3N3O/c1-2-3-7(18)10-15-9-5-4-8(17(9)16-10)11(13,14)6-12/h8H,2-6H2,1H3
InChIKeyDXKDUVJQWGGQJH-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.35
Rot. Bonds5

About 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one

1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one (PubChem CID 134577508) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
PubChem CID134577508
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one
SMILESCCCC(=O)c1nc2n(n1)C(C(F)(F)CF)CC2
InChIInChI=1S/C11H14F3N3O/c1-2-3-7(18)10-15-9-5-4-8(17(9)16-10)11(13,14)6-12/h8H,2-6H2,1H3
InChIKeyDXKDUVJQWGGQJH-UHFFFAOYSA-N
XLogP2.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one (CID 134577508) is 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one is CCCC(=O)c1nc2n(n1)C(C(F)(F)CF)CC2.
What is the InChIKey of 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
The InChIKey is DXKDUVJQWGGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-2-3-7(18)10-15-9-5-4-8(17(9)16-10)11(13,14)6-12/h8H,2-6H2,1H3.
What are the key properties of 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one?
1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one has a molecular weight of 261.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]butan-1-one is sourced from PubChem (CID 134577508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).