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

C5H5F3N4 — CID 87805019

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

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

2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87805019) has the molecular formula C5H5F3N4 and a molecular weight of 178.12 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87805019
Molecular FormulaC5H5F3N4
Molecular Weight178.12 g/mol
Exact Mass178.05
IUPAC Name2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile
SMILESCN1N=CN(C#N)C1C(F)(F)F
InChIInChI=1S/C5H5F3N4/c1-11-4(5(6,7)8)12(2-9)3-10-11/h3-4H,1H3
InChIKeyCLKSCEVGSXVQPC-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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile (CID 87805019) is 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile is CN1N=CN(C#N)C1C(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is CLKSCEVGSXVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4/c1-11-4(5(6,7)8)12(2-9)3-10-11/h3-4H,1H3.
What are the key properties of 2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile?
2-methyl-3-(trifluoromethyl)-3H-1,2,4-triazole-4-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-3-(trifluoromethyl)-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87805019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).