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

C9H13ClF3N3O4S — CID 103213788

IUPAC4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(CCOCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClF3N3O4S/c1-19-5-3-16-7(2-4-20-6-9(11,12)13)14-15-8(16)21(10,17)18/h2-6H2,1H3
InChIKeyHEVBVJHBWGVSCL-UHFFFAOYSA-N
MW351.73 g/mol
LogP0.97
Rot. Bonds8

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

4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 103213788) has the molecular formula C9H13ClF3N3O4S and a molecular weight of 351.73 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
PubChem CID103213788
Molecular FormulaC9H13ClF3N3O4S
Molecular Weight351.73 g/mol
Exact Mass351.03
IUPAC Name4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
SMILESCOCCn1c(CCOCC(F)(F)F)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H13ClF3N3O4S/c1-19-5-3-16-7(2-4-20-6-9(11,12)13)14-15-8(16)21(10,17)18/h2-6H2,1H3
InChIKeyHEVBVJHBWGVSCL-UHFFFAOYSA-N
XLogP0.97
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride (CID 103213788) is 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is COCCn1c(CCOCC(F)(F)F)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is HEVBVJHBWGVSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O4S/c1-19-5-3-16-7(2-4-20-6-9(11,12)13)14-15-8(16)21(10,17)18/h2-6H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride?
4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 351.73 g/mol, XLogP of 0.97, 8 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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 103213788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).