5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride

C4H3ClF3N3O2S — CID 58361879

IUPAC5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C4H3ClF3N3O2S/c5-14(12,13)3-9-2(10-11-3)1-4(6,7)8/h1H2,(H,9,10,11)
InChIKeyVVNCVFSKIIBZAM-UHFFFAOYSA-N
MW249.60 g/mol
LogP0.84
Rot. Bonds2

About 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride

5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 58361879) has the molecular formula C4H3ClF3N3O2S and a molecular weight of 249.60 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID58361879
Molecular FormulaC4H3ClF3N3O2S
Molecular Weight249.60 g/mol
Exact Mass248.96
IUPAC Name5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C4H3ClF3N3O2S/c5-14(12,13)3-9-2(10-11-3)1-4(6,7)8/h1H2,(H,9,10,11)
InChIKeyVVNCVFSKIIBZAM-UHFFFAOYSA-N
XLogP0.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.60
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride (CID 58361879) is 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1n[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is VVNCVFSKIIBZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF3N3O2S/c5-14(12,13)3-9-2(10-11-3)1-4(6,7)8/h1H2,(H,9,10,11).
What are the key properties of 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 249.60 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 58361879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).