3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C10H15ClF3N3O — CID 55259354

IUPAC3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CCOCC(F)(F)F
InChIInChI=1S/C10H15ClF3N3O/c1-9(2,3)7-15-16-8(11)17(7)4-5-18-6-10(12,13)14/h4-6H2,1-3H3
InChIKeyODGPPEBPYPKREK-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.81
Rot. Bonds4

About 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 55259354) has the molecular formula C10H15ClF3N3O and a molecular weight of 285.70 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID55259354
Molecular FormulaC10H15ClF3N3O
Molecular Weight285.70 g/mol
Exact Mass285.09
IUPAC Name3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CCOCC(F)(F)F
InChIInChI=1S/C10H15ClF3N3O/c1-9(2,3)7-15-16-8(11)17(7)4-5-18-6-10(12,13)14/h4-6H2,1-3H3
InChIKeyODGPPEBPYPKREK-UHFFFAOYSA-N
XLogP2.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 55259354) is 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CCOCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is ODGPPEBPYPKREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3O/c1-9(2,3)7-15-16-8(11)17(7)4-5-18-6-10(12,13)14/h4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 285.70 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 55259354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).