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

C8H12ClF2N3O3S — CID 103213802

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H12ClF2N3O3S/c1-2-14-7(3-4-17-5-6(10)11)12-13-8(14)18(9,15)16/h6H,2-5H2,1H3
InChIKeyDKUYMRRJGSYUBM-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.05
Rot. Bonds7

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

5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213802) has the molecular formula C8H12ClF2N3O3S and a molecular weight of 303.72 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213802
Molecular FormulaC8H12ClF2N3O3S
Molecular Weight303.72 g/mol
Exact Mass303.03
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H12ClF2N3O3S/c1-2-14-7(3-4-17-5-6(10)11)12-13-8(14)18(9,15)16/h6H,2-5H2,1H3
InChIKeyDKUYMRRJGSYUBM-UHFFFAOYSA-N
XLogP1.05
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.05
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

4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213786
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-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213790
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-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213793
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-difluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213798
4-Tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213799
4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213801
4-Propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213804

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride (CID 103213802) is 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is CCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is DKUYMRRJGSYUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF2N3O3S/c1-2-14-7(3-4-17-5-6(10)11)12-13-8(14)18(9,15)16/h6H,2-5H2,1H3.
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride?
5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 303.72 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).