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

C11H18ClF2N3O — CID 103213683

IUPAC4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CCOCC(F)F
InChIInChI=1S/C11H18ClF2N3O/c1-11(2,3)17-9(15-16-10(17)6-12)4-5-18-7-8(13)14/h8H,4-7H2,1-3H3
InChIKeyCXQSRUWVBREACI-UHFFFAOYSA-N
MW281.73 g/mol
LogP2.60
Rot. Bonds6

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

4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213683) has the molecular formula C11H18ClF2N3O and a molecular weight of 281.73 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213683
Molecular FormulaC11H18ClF2N3O
Molecular Weight281.73 g/mol
Exact Mass281.11
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)(C)n1c(CCl)nnc1CCOCC(F)F
InChIInChI=1S/C11H18ClF2N3O/c1-11(2,3)17-9(15-16-10(17)6-12)4-5-18-7-8(13)14/h8H,4-7H2,1-3H3
InChIKeyCXQSRUWVBREACI-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.73
LogP ≤ 52.60
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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213684
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-difluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole (CID 103213683) is 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole is CC(C)(C)n1c(CCl)nnc1CCOCC(F)F.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is CXQSRUWVBREACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF2N3O/c1-11(2,3)17-9(15-16-10(17)6-12)4-5-18-7-8(13)14/h8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 281.73 g/mol, XLogP of 2.60, 6 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-difluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).