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

C10H16ClF2N3O3S — CID 103213798

IUPAC4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClF2N3O3S/c1-10(2,3)16-8(4-5-19-6-7(12)13)14-15-9(16)20(11,17)18/h7H,4-6H2,1-3H3
InChIKeyZPOMXUGSDKLXTD-UHFFFAOYSA-N
MW331.77 g/mol
LogP1.78
Rot. Bonds6

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

4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213798) has the molecular formula C10H16ClF2N3O3S and a molecular weight of 331.77 g/mol. Its IUPAC name is 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213798
Molecular FormulaC10H16ClF2N3O3S
Molecular Weight331.77 g/mol
Exact Mass331.06
IUPAC Name4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)(C)n1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H16ClF2N3O3S/c1-10(2,3)16-8(4-5-19-6-7(12)13)14-15-9(16)20(11,17)18/h7H,4-6H2,1-3H3
InChIKeyZPOMXUGSDKLXTD-UHFFFAOYSA-N
XLogP1.78
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213787
4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213788
4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
4-Cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213794
4-Cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213795
4-Tert-butyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213797
4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213799
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213805
5-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213808
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213809
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213812

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103213798) is 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is CC(C)(C)n1c(CCOCC(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZPOMXUGSDKLXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClF2N3O3S/c1-10(2,3)16-8(4-5-19-6-7(12)13)14-15-9(16)20(11,17)18/h7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 331.77 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).