2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde

C8H12FN3O — CID 84660039

IUPAC2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)(F)CCn1ncnc1C=O
InChIInChI=1S/C8H12FN3O/c1-8(2,9)3-4-12-7(5-13)10-6-11-12/h5-6H,3-4H2,1-2H3
InChIKeyIYQBILMEDSRDDX-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.23
Rot. Bonds4

About 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde

2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 84660039) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID84660039
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde
SMILESCC(C)(F)CCn1ncnc1C=O
InChIInChI=1S/C8H12FN3O/c1-8(2,9)3-4-12-7(5-13)10-6-11-12/h5-6H,3-4H2,1-2H3
InChIKeyIYQBILMEDSRDDX-UHFFFAOYSA-N
XLogP1.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.23
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-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde (CID 84660039) is 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde is CC(C)(F)CCn1ncnc1C=O.
What is the InChIKey of 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is IYQBILMEDSRDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-8(2,9)3-4-12-7(5-13)10-6-11-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde?
2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 185.20 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylbutyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 84660039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).