4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride

C7H8ClF2N3O3S — CID 165487556

IUPAC4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(C2COC2)n1CC(F)F
InChIInChI=1S/C7H8ClF2N3O3S/c8-17(14,15)7-12-11-6(4-2-16-3-4)13(7)1-5(9)10/h4-5H,1-3H2
InChIKeySDVGIRPOQWUQLS-UHFFFAOYSA-N
MW287.68 g/mol
LogP0.58
Rot. Bonds4

About 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride

4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 165487556) has the molecular formula C7H8ClF2N3O3S and a molecular weight of 287.68 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID165487556
Molecular FormulaC7H8ClF2N3O3S
Molecular Weight287.68 g/mol
Exact Mass286.99
IUPAC Name4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1nnc(C2COC2)n1CC(F)F
InChIInChI=1S/C7H8ClF2N3O3S/c8-17(14,15)7-12-11-6(4-2-16-3-4)13(7)1-5(9)10/h4-5H,1-3H2
InChIKeySDVGIRPOQWUQLS-UHFFFAOYSA-N
XLogP0.58
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride (CID 165487556) is 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1nnc(C2COC2)n1CC(F)F.
What is the InChIKey of 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is SDVGIRPOQWUQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O3S/c8-17(14,15)7-12-11-6(4-2-16-3-4)13(7)1-5(9)10/h4-5H,1-3H2.
What are the key properties of 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride?
4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 287.68 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-5-(oxetan-3-yl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 165487556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).