(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde

C6H6FN3O — CID 142514992

IUPAC(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
SMILESO=Cc1nc2n(n1)CC[C@H]2F
InChIInChI=1S/C6H6FN3O/c7-4-1-2-10-6(4)8-5(3-11)9-10/h3-4H,1-2H2/t4-/m1/s1
InChIKeyNOAFHRYBECMMOA-SCSAIBSYSA-N
MW155.13 g/mol
LogP0.50
Rot. Bonds1

About (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde

(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde (PubChem CID 142514992) has the molecular formula C6H6FN3O and a molecular weight of 155.13 g/mol. Its IUPAC name is (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde.

Molecular Properties

Compound Name(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
PubChem CID142514992
Molecular FormulaC6H6FN3O
Molecular Weight155.13 g/mol
Exact Mass155.05
IUPAC Name(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
SMILESO=Cc1nc2n(n1)CC[C@H]2F
InChIInChI=1S/C6H6FN3O/c7-4-1-2-10-6(4)8-5(3-11)9-10/h3-4H,1-2H2/t4-/m1/s1
InChIKeyNOAFHRYBECMMOA-SCSAIBSYSA-N
XLogP0.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The IUPAC name of (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde (CID 142514992) is (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde.
What is the SMILES notation for (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The canonical SMILES for (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde is O=Cc1nc2n(n1)CC[C@H]2F.
What is the InChIKey of (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The InChIKey is NOAFHRYBECMMOA-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H6FN3O/c7-4-1-2-10-6(4)8-5(3-11)9-10/h3-4H,1-2H2/t4-/m1/s1.
What are the key properties of (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
(7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde has a molecular weight of 155.13 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde is sourced from PubChem (CID 142514992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).