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

C11H11F5N6O — CID 87804402

IUPAC[3-tert-butyl-5-(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)n(C(=O)n2cncn2)n1
InChIInChI=1S/C11H11F5N6O/c1-9(2,3)6-19-7(10(12,13)11(14,15)16)22(20-6)8(23)21-5-17-4-18-21/h4-5H,1-3H3
InChIKeyRTCOKCSGHMIBCJ-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.34
Rot. Bonds1

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

[3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804402) has the molecular formula C11H11F5N6O and a molecular weight of 338.24 g/mol. Its IUPAC name is [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804402
Molecular FormulaC11H11F5N6O
Molecular Weight338.24 g/mol
Exact Mass338.09
IUPAC Name[3-tert-butyl-5-(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)n(C(=O)n2cncn2)n1
InChIInChI=1S/C11H11F5N6O/c1-9(2,3)6-19-7(10(12,13)11(14,15)16)22(20-6)8(23)21-5-17-4-18-21/h4-5H,1-3H3
InChIKeyRTCOKCSGHMIBCJ-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 [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804402) is [3-tert-butyl-5-(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 [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-tert-butyl-5-(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)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is RTCOKCSGHMIBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N6O/c1-9(2,3)6-19-7(10(12,13)11(14,15)16)22(20-6)8(23)21-5-17-4-18-21/h4-5H,1-3H3.
What are the key properties of [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-tert-butyl-5-(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 [3-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).