2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile

C5H7FN4 — CID 87805835

IUPAC2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile
SMILESCCN1N=CN(F)C1C#N
InChIInChI=1S/C5H7FN4/c1-2-10-5(3-7)9(6)4-8-10/h4-5H,2H2,1H3
InChIKeyHSDVBURFMCOKRG-UHFFFAOYSA-N
MW142.14 g/mol
LogP0.30
Rot. Bonds1

About 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile

2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 87805835) has the molecular formula C5H7FN4 and a molecular weight of 142.14 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile
PubChem CID87805835
Molecular FormulaC5H7FN4
Molecular Weight142.14 g/mol
Exact Mass142.07
IUPAC Name2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile
SMILESCCN1N=CN(F)C1C#N
InChIInChI=1S/C5H7FN4/c1-2-10-5(3-7)9(6)4-8-10/h4-5H,2H2,1H3
InChIKeyHSDVBURFMCOKRG-UHFFFAOYSA-N
XLogP0.30
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.14
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile (CID 87805835) is 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile is CCN1N=CN(F)C1C#N.
What is the InChIKey of 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is HSDVBURFMCOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN4/c1-2-10-5(3-7)9(6)4-8-10/h4-5H,2H2,1H3.
What are the key properties of 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile?
2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 142.14 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 87805835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).