4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide

C7H11F3N4O3S — CID 103213829

IUPAC4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCCn1c(COCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C7H11F3N4O3S/c1-2-14-5(3-17-4-7(8,9)10)12-13-6(14)18(11,15)16/h2-4H2,1H3,(H2,11,15,16)
InChIKeyPHXDSIWLGRGMSP-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.02
Rot. Bonds5

About 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide

4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 103213829) has the molecular formula C7H11F3N4O3S and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
PubChem CID103213829
Molecular FormulaC7H11F3N4O3S
Molecular Weight288.25 g/mol
Exact Mass288.05
IUPAC Name4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCCn1c(COCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C7H11F3N4O3S/c1-2-14-5(3-17-4-7(8,9)10)12-13-6(14)18(11,15)16/h2-4H2,1H3,(H2,11,15,16)
InChIKeyPHXDSIWLGRGMSP-UHFFFAOYSA-N
XLogP0.02
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide (CID 103213829) is 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide is CCn1c(COCC(F)(F)F)nnc1S(N)(=O)=O.
What is the InChIKey of 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is PHXDSIWLGRGMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4O3S/c1-2-14-5(3-17-4-7(8,9)10)12-13-6(14)18(11,15)16/h2-4H2,1H3,(H2,11,15,16).
What are the key properties of 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 288.25 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).