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

C9H10F3N3O — CID 175981703

IUPAC(5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
SMILESCCC(F)(F)[C@@H]1C[C@H](F)c2nc(C=O)nn21
InChIInChI=1S/C9H10F3N3O/c1-2-9(11,12)6-3-5(10)8-13-7(4-16)14-15(6)8/h4-6H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyQKVJPXXQMANISN-WDSKDSINSA-N
MW233.19 g/mol
LogP2.09
Rot. Bonds3

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

(5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde (PubChem CID 175981703) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde.

Molecular Properties

Compound Name(5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
PubChem CID175981703
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name(5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde
SMILESCCC(F)(F)[C@@H]1C[C@H](F)c2nc(C=O)nn21
InChIInChI=1S/C9H10F3N3O/c1-2-9(11,12)6-3-5(10)8-13-7(4-16)14-15(6)8/h4-6H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyQKVJPXXQMANISN-WDSKDSINSA-N
XLogP2.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.09
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 (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The IUPAC name of (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde (CID 175981703) is (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde.
What is the SMILES notation for (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The canonical SMILES for (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde is CCC(F)(F)[C@@H]1C[C@H](F)c2nc(C=O)nn21.
What is the InChIKey of (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
The InChIKey is QKVJPXXQMANISN-WDSKDSINSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-2-9(11,12)6-3-5(10)8-13-7(4-16)14-15(6)8/h4-6H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde?
(5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde has a molecular weight of 233.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(1,1-difluoropropyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carbaldehyde is sourced from PubChem (CID 175981703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).