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

C6H7ClF3N3O3S — CID 103213784

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H7ClF3N3O3S/c7-17(14,15)5-11-4(12-13-5)1-2-16-3-6(8,9)10/h1-3H2,(H,11,12,13)
InChIKeyPAEFKKANBAWPIE-UHFFFAOYSA-N
MW293.65 g/mol
LogP0.85
Rot. Bonds5

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

5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213784) has the molecular formula C6H7ClF3N3O3S and a molecular weight of 293.65 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213784
Molecular FormulaC6H7ClF3N3O3S
Molecular Weight293.65 g/mol
Exact Mass292.98
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C6H7ClF3N3O3S/c7-17(14,15)5-11-4(12-13-5)1-2-16-3-6(8,9)10/h1-3H2,(H,11,12,13)
InChIKeyPAEFKKANBAWPIE-UHFFFAOYSA-N
XLogP0.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.65
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride (CID 103213784) is 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1n[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is PAEFKKANBAWPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3O3S/c7-17(14,15)5-11-4(12-13-5)1-2-16-3-6(8,9)10/h1-3H2,(H,11,12,13).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 293.65 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).