1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone

C13H12FN3O — CID 137408006

IUPAC1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone
SMILESCC(=O)c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C13H12FN3O/c1-8(18)12-15-13-10(14)7-11(17(13)16-12)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11-/m1/s1
InChIKeyFNELROVYXMDQEM-GHMZBOCLSA-N
MW245.26 g/mol
LogP2.48
Rot. Bonds2

About 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone

1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone (PubChem CID 137408006) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone
PubChem CID137408006
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone
SMILESCC(=O)c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C13H12FN3O/c1-8(18)12-15-13-10(14)7-11(17(13)16-12)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11-/m1/s1
InChIKeyFNELROVYXMDQEM-GHMZBOCLSA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone?
The IUPAC name of 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone (CID 137408006) is 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone.
What is the SMILES notation for 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone?
The canonical SMILES for 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone is CC(=O)c1nc2n(n1)[C@@H](c1ccccc1)C[C@H]2F.
What is the InChIKey of 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone?
The InChIKey is FNELROVYXMDQEM-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-8(18)12-15-13-10(14)7-11(17(13)16-12)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3/t10-,11-/m1/s1.
What are the key properties of 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone?
1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone has a molecular weight of 245.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]ethanone is sourced from PubChem (CID 137408006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).