2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde

C6H8FN3O — CID 84650523

IUPAC2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncnn1CCCF
InChIInChI=1S/C6H8FN3O/c7-2-1-3-10-6(4-11)8-5-9-10/h4-5H,1-3H2
InChIKeyHIJCWCAPBXLGIT-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.45
Rot. Bonds4

About 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde

2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 84650523) has the molecular formula C6H8FN3O and a molecular weight of 157.15 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID84650523
Molecular FormulaC6H8FN3O
Molecular Weight157.15 g/mol
Exact Mass157.07
IUPAC Name2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncnn1CCCF
InChIInChI=1S/C6H8FN3O/c7-2-1-3-10-6(4-11)8-5-9-10/h4-5H,1-3H2
InChIKeyHIJCWCAPBXLGIT-UHFFFAOYSA-N
XLogP0.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.45
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 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde (CID 84650523) is 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde is O=Cc1ncnn1CCCF.
What is the InChIKey of 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is HIJCWCAPBXLGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O/c7-2-1-3-10-6(4-11)8-5-9-10/h4-5H,1-3H2.
What are the key properties of 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde?
2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 157.15 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 84650523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).