7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H13F4N3 — CID 138543348

IUPAC7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFC1CC(c2ccccc2)n2nc(CCC(F)(F)F)nc21
InChIInChI=1S/C14H13F4N3/c15-10-8-11(9-4-2-1-3-5-9)21-13(10)19-12(20-21)6-7-14(16,17)18/h1-5,10-11H,6-8H2
InChIKeyUNGACTKJXUJRLY-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.78
Rot. Bonds3

About 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543348) has the molecular formula C14H13F4N3 and a molecular weight of 299.27 g/mol. Its IUPAC name is 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543348
Molecular FormulaC14H13F4N3
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESFC1CC(c2ccccc2)n2nc(CCC(F)(F)F)nc21
InChIInChI=1S/C14H13F4N3/c15-10-8-11(9-4-2-1-3-5-9)21-13(10)19-12(20-21)6-7-14(16,17)18/h1-5,10-11H,6-8H2
InChIKeyUNGACTKJXUJRLY-UHFFFAOYSA-N
XLogP3.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543348) is 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is FC1CC(c2ccccc2)n2nc(CCC(F)(F)F)nc21.
What is the InChIKey of 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is UNGACTKJXUJRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3/c15-10-8-11(9-4-2-1-3-5-9)21-13(10)19-12(20-21)6-7-14(16,17)18/h1-5,10-11H,6-8H2.
What are the key properties of 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 299.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-phenyl-2-(3,3,3-trifluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).