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

C11H14F3N3O — CID 134577497

IUPAC1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one
SMILESCCCCC(=O)c1nc2n(n1)C(C(F)(F)F)CC2
InChIInChI=1S/C11H14F3N3O/c1-2-3-4-7(18)10-15-9-6-5-8(11(12,13)14)17(9)16-10/h8H,2-6H2,1H3
InChIKeyZXQMVUJRTBAKRG-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.70
Rot. Bonds4

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

1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one (PubChem CID 134577497) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one
PubChem CID134577497
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one
SMILESCCCCC(=O)c1nc2n(n1)C(C(F)(F)F)CC2
InChIInChI=1S/C11H14F3N3O/c1-2-3-4-7(18)10-15-9-6-5-8(11(12,13)14)17(9)16-10/h8H,2-6H2,1H3
InChIKeyZXQMVUJRTBAKRG-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one?
The IUPAC name of 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one (CID 134577497) is 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one?
The canonical SMILES for 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one is CCCCC(=O)c1nc2n(n1)C(C(F)(F)F)CC2.
What is the InChIKey of 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one?
The InChIKey is ZXQMVUJRTBAKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-2-3-4-7(18)10-15-9-6-5-8(11(12,13)14)17(9)16-10/h8H,2-6H2,1H3.
What are the key properties of 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one?
1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one has a molecular weight of 261.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pentan-1-one is sourced from PubChem (CID 134577497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).