4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole

C11H18F5N3 — CID 87805389

IUPAC4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)(C)C)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5N3/c1-5-6-19-8(10(12,13)11(14,15)16)18(7-17-19)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyNROKYBHDZYNYNL-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.28
Rot. Bonds3

About 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole

4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole (PubChem CID 87805389) has the molecular formula C11H18F5N3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
PubChem CID87805389
Molecular FormulaC11H18F5N3
Molecular Weight287.28 g/mol
Exact Mass287.14
IUPAC Name4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)(C)C)C1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5N3/c1-5-6-19-8(10(12,13)11(14,15)16)18(7-17-19)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyNROKYBHDZYNYNL-UHFFFAOYSA-N
XLogP3.28
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole (CID 87805389) is 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(C(C)(C)C)C1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
The InChIKey is NROKYBHDZYNYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F5N3/c1-5-6-19-8(10(12,13)11(14,15)16)18(7-17-19)9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole?
4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole has a molecular weight of 287.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 87805389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).