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

C7H10ClF2N3O3S — CID 103213808

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C7H10ClF2N3O3S/c1-13-6(2-3-16-4-5(9)10)11-12-7(13)17(8,14)15/h5H,2-4H2,1H3
InChIKeyKTEBJWVUFWJQAX-UHFFFAOYSA-N
MW289.69 g/mol
LogP0.57
Rot. Bonds6

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

5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213808) has the molecular formula C7H10ClF2N3O3S and a molecular weight of 289.69 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213808
Molecular FormulaC7H10ClF2N3O3S
Molecular Weight289.69 g/mol
Exact Mass289.01
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C7H10ClF2N3O3S/c1-13-6(2-3-16-4-5(9)10)11-12-7(13)17(8,14)15/h5H,2-4H2,1H3
InChIKeyKTEBJWVUFWJQAX-UHFFFAOYSA-N
XLogP0.57
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.69
LogP ≤ 50.57
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-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
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
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-methyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride (CID 103213808) is 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride is Cn1c(CCOCC(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is KTEBJWVUFWJQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF2N3O3S/c1-13-6(2-3-16-4-5(9)10)11-12-7(13)17(8,14)15/h5H,2-4H2,1H3.
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 289.69 g/mol, XLogP of 0.57, 6 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-methyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).