2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile

C5H5F3N4 — CID 69385080

IUPAC2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1N=CN(C(F)(F)F)C1C#N
InChIInChI=1S/C5H5F3N4/c1-11-4(2-9)12(3-10-11)5(6,7)8/h3-4H,1H3
InChIKeyXIWWYGKOEMGXOP-UHFFFAOYSA-N
MW178.12 g/mol
LogP0.55
Rot. Bonds

About 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile

2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile (PubChem CID 69385080) has the molecular formula C5H5F3N4 and a molecular weight of 178.12 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
PubChem CID69385080
Molecular FormulaC5H5F3N4
Molecular Weight178.12 g/mol
Exact Mass178.05
IUPAC Name2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
SMILESCN1N=CN(C(F)(F)F)C1C#N
InChIInChI=1S/C5H5F3N4/c1-11-4(2-9)12(3-10-11)5(6,7)8/h3-4H,1H3
InChIKeyXIWWYGKOEMGXOP-UHFFFAOYSA-N
XLogP0.55
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-(trifluoromethyl)-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 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile (CID 69385080) is 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile is CN1N=CN(C(F)(F)F)C1C#N.
What is the InChIKey of 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
The InChIKey is XIWWYGKOEMGXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4/c1-11-4(2-9)12(3-10-11)5(6,7)8/h3-4H,1H3.
What are the key properties of 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile?
2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile has a molecular weight of 178.12 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 69385080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).