4-(trifluoromethyl)triazole-2-carbonitrile

C4HF3N4 — CID 68617117

IUPAC4-(trifluoromethyl)triazole-2-carbonitrile
SMILESN#Cn1ncc(C(F)(F)F)n1
InChIInChI=1S/C4HF3N4/c5-4(6,7)3-1-9-11(2-8)10-3/h1H
InChIKeyZZIHBPPDPMEIOU-UHFFFAOYSA-N
MW162.07 g/mol
LogP0.63
Rot. Bonds

About 4-(trifluoromethyl)triazole-2-carbonitrile

4-(trifluoromethyl)triazole-2-carbonitrile (PubChem CID 68617117) has the molecular formula C4HF3N4 and a molecular weight of 162.07 g/mol. Its IUPAC name is 4-(trifluoromethyl)triazole-2-carbonitrile.

Molecular Properties

Compound Name4-(trifluoromethyl)triazole-2-carbonitrile
PubChem CID68617117
Molecular FormulaC4HF3N4
Molecular Weight162.07 g/mol
Exact Mass162.02
IUPAC Name4-(trifluoromethyl)triazole-2-carbonitrile
SMILESN#Cn1ncc(C(F)(F)F)n1
InChIInChI=1S/C4HF3N4/c5-4(6,7)3-1-9-11(2-8)10-3/h1H
InChIKeyZZIHBPPDPMEIOU-UHFFFAOYSA-N
XLogP0.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.07
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)triazole-2-carbonitrile?
The IUPAC name of 4-(trifluoromethyl)triazole-2-carbonitrile (CID 68617117) is 4-(trifluoromethyl)triazole-2-carbonitrile.
What is the SMILES notation for 4-(trifluoromethyl)triazole-2-carbonitrile?
The canonical SMILES for 4-(trifluoromethyl)triazole-2-carbonitrile is N#Cn1ncc(C(F)(F)F)n1.
What is the InChIKey of 4-(trifluoromethyl)triazole-2-carbonitrile?
The InChIKey is ZZIHBPPDPMEIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N4/c5-4(6,7)3-1-9-11(2-8)10-3/h1H.
What are the key properties of 4-(trifluoromethyl)triazole-2-carbonitrile?
4-(trifluoromethyl)triazole-2-carbonitrile has a molecular weight of 162.07 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)triazole-2-carbonitrile is sourced from PubChem (CID 68617117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).