4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide

C9H15F3N4O4S — CID 103213816

IUPAC4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
SMILESCOCCn1c(CCOCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C9H15F3N4O4S/c1-19-5-3-16-7(2-4-20-6-9(10,11)12)14-15-8(16)21(13,17)18/h2-6H2,1H3,(H2,13,17,18)
InChIKeyXNOXUTKTVNJLSN-UHFFFAOYSA-N
MW332.30 g/mol
LogP-0.31
Rot. Bonds8

About 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide

4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide (PubChem CID 103213816) has the molecular formula C9H15F3N4O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
PubChem CID103213816
Molecular FormulaC9H15F3N4O4S
Molecular Weight332.30 g/mol
Exact Mass332.08
IUPAC Name4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
SMILESCOCCn1c(CCOCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C9H15F3N4O4S/c1-19-5-3-16-7(2-4-20-6-9(10,11)12)14-15-8(16)21(13,17)18/h2-6H2,1H3,(H2,13,17,18)
InChIKeyXNOXUTKTVNJLSN-UHFFFAOYSA-N
XLogP-0.31
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethyl)-5-methyl-4H-1,2,4-triazole-3-sulfonamide
CID 104020492
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-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213791
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-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-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide (CID 103213816) is 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide is COCCn1c(CCOCC(F)(F)F)nnc1S(N)(=O)=O.
What is the InChIKey of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
The InChIKey is XNOXUTKTVNJLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O4S/c1-19-5-3-16-7(2-4-20-6-9(10,11)12)14-15-8(16)21(13,17)18/h2-6H2,1H3,(H2,13,17,18).
What are the key properties of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide has a molecular weight of 332.30 g/mol, XLogP of -0.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).