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

C8H11ClF3N3O4S — CID 103213786

IUPAC4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF3N3O4S/c1-18-3-2-15-6(4-19-5-8(10,11)12)13-14-7(15)20(9,16)17/h2-5H2,1H3
InChIKeyZZGRNWDCICOLQI-UHFFFAOYSA-N
MW337.71 g/mol
LogP0.93
Rot. Bonds7

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

4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213786) has the molecular formula C8H11ClF3N3O4S and a molecular weight of 337.71 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213786
Molecular FormulaC8H11ClF3N3O4S
Molecular Weight337.71 g/mol
Exact Mass337.01
IUPAC Name4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClF3N3O4S/c1-18-3-2-15-6(4-19-5-8(10,11)12)13-14-7(15)20(9,16)17/h2-5H2,1H3
InChIKeyZZGRNWDCICOLQI-UHFFFAOYSA-N
XLogP0.93
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride (CID 103213786) is 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is COCCn1c(COCC(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is ZZGRNWDCICOLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O4S/c1-18-3-2-15-6(4-19-5-8(10,11)12)13-14-7(15)20(9,16)17/h2-5H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride?
4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 337.71 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).