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

C9H13ClF3N3O3S — CID 103213791

IUPAC4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(CCOCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClF3N3O3S/c1-6(2)16-7(3-4-19-5-9(11,12)13)14-15-8(16)20(10,17)18/h6H,3-5H2,1-2H3
InChIKeyWFVXQFKUUQYPRZ-UHFFFAOYSA-N
MW335.74 g/mol
LogP1.91
Rot. Bonds6

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

4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213791) has the molecular formula C9H13ClF3N3O3S and a molecular weight of 335.74 g/mol. Its IUPAC name is 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213791
Molecular FormulaC9H13ClF3N3O3S
Molecular Weight335.74 g/mol
Exact Mass335.03
IUPAC Name4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCC(C)n1c(CCOCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClF3N3O3S/c1-6(2)16-7(3-4-19-5-9(11,12)13)14-15-8(16)20(10,17)18/h6H,3-5H2,1-2H3
InChIKeyWFVXQFKUUQYPRZ-UHFFFAOYSA-N
XLogP1.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 51.91
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-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
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 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103213791) is 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is CC(C)n1c(CCOCC(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is WFVXQFKUUQYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O3S/c1-6(2)16-7(3-4-19-5-9(11,12)13)14-15-8(16)20(10,17)18/h6H,3-5H2,1-2H3.
What are the key properties of 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 335.74 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).