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

C11H11F5N6O — CID 87804960

IUPAC[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(C(F)(F)C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C11H11F5N6O/c1-9(2,3)7-19-6(10(12,13)11(14,15)16)20-22(7)8(23)21-5-17-4-18-21/h4-5H,1-3H3
InChIKeyGNDUJRYFZTYUMY-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.34
Rot. Bonds1

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

[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804960) has the molecular formula C11H11F5N6O and a molecular weight of 338.24 g/mol. Its IUPAC name is [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804960
Molecular FormulaC11H11F5N6O
Molecular Weight338.24 g/mol
Exact Mass338.09
IUPAC Name[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc(C(F)(F)C(F)(F)F)nn1C(=O)n1cncn1
InChIInChI=1S/C11H11F5N6O/c1-9(2,3)7-19-6(10(12,13)11(14,15)16)20-22(7)8(23)21-5-17-4-18-21/h4-5H,1-3H3
InChIKeyGNDUJRYFZTYUMY-UHFFFAOYSA-N
XLogP2.34
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.34
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 [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804960) is [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CC(C)(C)c1nc(C(F)(F)C(F)(F)F)nn1C(=O)n1cncn1.
What is the InChIKey of [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is GNDUJRYFZTYUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N6O/c1-9(2,3)7-19-6(10(12,13)11(14,15)16)20-22(7)8(23)21-5-17-4-18-21/h4-5H,1-3H3.
What are the key properties of [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 338.24 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).