2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile

C7H7F5N4 — CID 87804644

IUPAC2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
SMILESCCN1N=CN(C#N)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5N4/c1-2-16-5(15(3-13)4-14-16)6(8,9)7(10,11)12/h4-5H,2H2,1H3
InChIKeyCJOJYBDOZZBZCT-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.57
Rot. Bonds2

About 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile

2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87804644) has the molecular formula C7H7F5N4 and a molecular weight of 242.15 g/mol. Its IUPAC name is 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87804644
Molecular FormulaC7H7F5N4
Molecular Weight242.15 g/mol
Exact Mass242.06
IUPAC Name2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
SMILESCCN1N=CN(C#N)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5N4/c1-2-16-5(15(3-13)4-14-16)6(8,9)7(10,11)12/h4-5H,2H2,1H3
InChIKeyCJOJYBDOZZBZCT-UHFFFAOYSA-N
XLogP1.57
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.57
H-Bond Donors ≤ 50
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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Related Compounds

2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87805897
2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804786
3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804185
5-(1,1,2,2,2-pentafluoroethyl)-1,5-dihydro-1,2,4-triazole-4-carbonitrile
CID 87804041
4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87804078
2,4-diethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69388856
2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 69382653
2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804498
2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87803793
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
2-ethyl-4-nitro-3H-1,2,4-triazole-3-carbonitrile
CID 69388041
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile (CID 87804644) is 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile is CCN1N=CN(C#N)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is CJOJYBDOZZBZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5N4/c1-2-16-5(15(3-13)4-14-16)6(8,9)7(10,11)12/h4-5H,2H2,1H3.
What are the key properties of 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile?
2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile has a molecular weight of 242.15 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).