5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde

C4H4FN3O — CID 174969595

IUPAC5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1c(F)nnc1C=O
InChIInChI=1S/C4H4FN3O/c1-8-3(2-9)6-7-4(8)5/h2H,1H3
InChIKeyKJMROUPYWOVPDM-UHFFFAOYSA-N
MW129.09 g/mol
LogP-0.23
Rot. Bonds1

About 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde

5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 174969595) has the molecular formula C4H4FN3O and a molecular weight of 129.09 g/mol. Its IUPAC name is 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID174969595
Molecular FormulaC4H4FN3O
Molecular Weight129.09 g/mol
Exact Mass129.03
IUPAC Name5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCn1c(F)nnc1C=O
InChIInChI=1S/C4H4FN3O/c1-8-3(2-9)6-7-4(8)5/h2H,1H3
InChIKeyKJMROUPYWOVPDM-UHFFFAOYSA-N
XLogP-0.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.09
LogP ≤ 5-0.23
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 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde (CID 174969595) is 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde is Cn1c(F)nnc1C=O.
What is the InChIKey of 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is KJMROUPYWOVPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O/c1-8-3(2-9)6-7-4(8)5/h2H,1H3.
What are the key properties of 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde?
5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 129.09 g/mol, XLogP of -0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174969595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).