[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C8H2F8N6O — CID 87804197

IUPAC[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C8H2F8N6O/c9-6(10,8(14,15)16)3-19-4(7(11,12)13)22(20-3)5(23)21-2-17-1-18-21/h1-2H
InChIKeyVSZKIMNSRFIQAC-UHFFFAOYSA-N
MW350.13 g/mol
LogP2.06
Rot. Bonds1

About [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804197) has the molecular formula C8H2F8N6O and a molecular weight of 350.13 g/mol. Its IUPAC name is [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804197
Molecular FormulaC8H2F8N6O
Molecular Weight350.13 g/mol
Exact Mass350.02
IUPAC Name[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C8H2F8N6O/c9-6(10,8(14,15)16)3-19-4(7(11,12)13)22(20-3)5(23)21-2-17-1-18-21/h1-2H
InChIKeyVSZKIMNSRFIQAC-UHFFFAOYSA-N
XLogP2.06
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804197) is [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(F)(F)C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is VSZKIMNSRFIQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F8N6O/c9-6(10,8(14,15)16)3-19-4(7(11,12)13)22(20-3)5(23)21-2-17-1-18-21/h1-2H.
What are the key properties of [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 350.13 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).