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

C5H5ClF3N3O3S — CID 103213782

IUPAC5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C5H5ClF3N3O3S/c6-16(13,14)4-10-3(11-12-4)1-15-2-5(7,8)9/h1-2H2,(H,10,11,12)
InChIKeyJKVHKNFJWDSBKW-UHFFFAOYSA-N
MW279.63 g/mol
LogP0.81
Rot. Bonds4

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

5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213782) has the molecular formula C5H5ClF3N3O3S and a molecular weight of 279.63 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213782
Molecular FormulaC5H5ClF3N3O3S
Molecular Weight279.63 g/mol
Exact Mass278.97
IUPAC Name5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1n[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C5H5ClF3N3O3S/c6-16(13,14)4-10-3(11-12-4)1-15-2-5(7,8)9/h1-2H2,(H,10,11,12)
InChIKeyJKVHKNFJWDSBKW-UHFFFAOYSA-N
XLogP0.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.63
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride (CID 103213782) is 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride is O=S(=O)(Cl)c1n[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is JKVHKNFJWDSBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF3N3O3S/c6-16(13,14)4-10-3(11-12-4)1-15-2-5(7,8)9/h1-2H2,(H,10,11,12).
What are the key properties of 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride?
5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 279.63 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).