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

C4H5FN4 — CID 87803535

IUPAC4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1N=CN(F)C1C#N
InChIInChI=1S/C4H5FN4/c1-8-4(2-6)9(5)3-7-8/h3-4H,1H3
InChIKeyFOSDWJDCNPJFQG-UHFFFAOYSA-N
MW128.11 g/mol
LogP-0.09
Rot. Bonds

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

4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 87803535) has the molecular formula C4H5FN4 and a molecular weight of 128.11 g/mol. Its IUPAC name is 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile
PubChem CID87803535
Molecular FormulaC4H5FN4
Molecular Weight128.11 g/mol
Exact Mass128.05
IUPAC Name4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1N=CN(F)C1C#N
InChIInChI=1S/C4H5FN4/c1-8-4(2-6)9(5)3-7-8/h3-4H,1H3
InChIKeyFOSDWJDCNPJFQG-UHFFFAOYSA-N
XLogP-0.09
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.11
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile (CID 87803535) is 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile is CN1N=CN(F)C1C#N.
What is the InChIKey of 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is FOSDWJDCNPJFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FN4/c1-8-4(2-6)9(5)3-7-8/h3-4H,1H3.
What are the key properties of 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile?
4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 128.11 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 87803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).