5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile

C5H3F5N4 — CID 87804041

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile
SMILESN#CN1C=NNC1C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F5N4/c6-4(7,5(8,9)10)3-13-12-2-14(3)1-11/h2-3,13H
InChIKeyRKXQSROCJFFNPR-UHFFFAOYSA-N
MW214.10 g/mol
LogP0.84
Rot. Bonds1

About 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile

5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile (PubChem CID 87804041) has the molecular formula C5H3F5N4 and a molecular weight of 214.10 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile
PubChem CID87804041
Molecular FormulaC5H3F5N4
Molecular Weight214.10 g/mol
Exact Mass214.03
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile
SMILESN#CN1C=NNC1C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F5N4/c6-4(7,5(8,9)10)3-13-12-2-14(3)1-11/h2-3,13H
InChIKeyRKXQSROCJFFNPR-UHFFFAOYSA-N
XLogP0.84
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.10
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile (CID 87804041) is 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile is N#CN1C=NNC1C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile?
The InChIKey is RKXQSROCJFFNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5N4/c6-4(7,5(8,9)10)3-13-12-2-14(3)1-11/h2-3,13H.
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile?
5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile has a molecular weight of 214.10 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).