5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile

C4H5F3N4 — CID 162577131

IUPAC5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile
SMILESN#CC1NNC(C(F)(F)F)N1
InChIInChI=1S/C4H5F3N4/c5-4(6,7)3-9-2(1-8)10-11-3/h2-3,9-11H
InChIKeyACIFWDBHBMKUDV-UHFFFAOYSA-N
MW166.11 g/mol
LogP-0.58
Rot. Bonds

About 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile

5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile (PubChem CID 162577131) has the molecular formula C4H5F3N4 and a molecular weight of 166.11 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile
PubChem CID162577131
Molecular FormulaC4H5F3N4
Molecular Weight166.11 g/mol
Exact Mass166.05
IUPAC Name5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile
SMILESN#CC1NNC(C(F)(F)F)N1
InChIInChI=1S/C4H5F3N4/c5-4(6,7)3-9-2(1-8)10-11-3/h2-3,9-11H
InChIKeyACIFWDBHBMKUDV-UHFFFAOYSA-N
XLogP-0.58
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(trifluoromethyl)-1,2,4-triazolidine-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 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile?
The IUPAC name of 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile (CID 162577131) is 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile.
What is the SMILES notation for 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile?
The canonical SMILES for 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile is N#CC1NNC(C(F)(F)F)N1.
What is the InChIKey of 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile?
The InChIKey is ACIFWDBHBMKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4/c5-4(6,7)3-9-2(1-8)10-11-3/h2-3,9-11H.
What are the key properties of 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile?
5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile has a molecular weight of 166.11 g/mol, XLogP of -0.58, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile is sourced from PubChem (CID 162577131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).