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

C5H7FN4 — CID 87804638

IUPAC2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile
SMILESCCN1N=CN(C#N)C1F
InChIInChI=1S/C5H7FN4/c1-2-10-5(6)9(3-7)4-8-10/h4-5H,2H2,1H3
InChIKeyDQWXFDFEPDRTFX-UHFFFAOYSA-N
MW142.14 g/mol
LogP0.30
Rot. Bonds1

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

2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87804638) has the molecular formula C5H7FN4 and a molecular weight of 142.14 g/mol. Its IUPAC name is 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87804638
Molecular FormulaC5H7FN4
Molecular Weight142.14 g/mol
Exact Mass142.07
IUPAC Name2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile
SMILESCCN1N=CN(C#N)C1F
InChIInChI=1S/C5H7FN4/c1-2-10-5(6)9(3-7)4-8-10/h4-5H,2H2,1H3
InChIKeyDQWXFDFEPDRTFX-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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile (CID 87804638) is 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile is CCN1N=CN(C#N)C1F.
What is the InChIKey of 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is DQWXFDFEPDRTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN4/c1-2-10-5(6)9(3-7)4-8-10/h4-5H,2H2,1H3.
What are the key properties of 2-ethyl-3-fluoro-3H-1,2,4-triazole-4-carbonitrile?
2-ethyl-3-fluoro-3H-1,2,4-triazole-4-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-3-fluoro-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).