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

C11H17ClF3N3O — CID 103213684

IUPAC4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3O/c1-10(2,3)18-8(16-17-9(18)6-12)4-5-19-7-11(13,14)15/h4-7H2,1-3H3
InChIKeyZVTYDLUKKBAEPK-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.89
Rot. Bonds5

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

4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213684) has the molecular formula C11H17ClF3N3O and a molecular weight of 299.72 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213684
Molecular FormulaC11H17ClF3N3O
Molecular Weight299.72 g/mol
Exact Mass299.10
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3O/c1-10(2,3)18-8(16-17-9(18)6-12)4-5-19-7-11(13,14)15/h4-7H2,1-3H3
InChIKeyZVTYDLUKKBAEPK-UHFFFAOYSA-N
XLogP2.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213677
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213678
3-(Chloromethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213680
3-(Chloromethyl)-4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213682
4-Tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213683
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213685
3-(Chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213687
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
CID 103213688
3-(Chloromethyl)-4-propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213690
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
CID 103213691
3-(Chloromethyl)-4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213693
3-(Chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213695

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213684) is 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1CCOCC(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is ZVTYDLUKKBAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3O/c1-10(2,3)18-8(16-17-9(18)6-12)4-5-19-7-11(13,14)15/h4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 299.72 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).