5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide

C6H10F2N4O3S — CID 103213835

IUPAC5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide
SMILESNS(=O)(=O)c1n[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C6H10F2N4O3S/c7-4(8)3-15-2-1-5-10-6(12-11-5)16(9,13)14/h4H,1-3H2,(H2,9,13,14)(H,10,11,12)
InChIKeyIBTMNTJZZUNWJP-UHFFFAOYSA-N
MW256.23 g/mol
LogP-0.72
Rot. Bonds6

About 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide

5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide (PubChem CID 103213835) has the molecular formula C6H10F2N4O3S and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide
PubChem CID103213835
Molecular FormulaC6H10F2N4O3S
Molecular Weight256.23 g/mol
Exact Mass256.04
IUPAC Name5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide
SMILESNS(=O)(=O)c1n[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C6H10F2N4O3S/c7-4(8)3-15-2-1-5-10-6(12-11-5)16(9,13)14/h4H,1-3H2,(H2,9,13,14)(H,10,11,12)
InChIKeyIBTMNTJZZUNWJP-UHFFFAOYSA-N
XLogP-0.72
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide (CID 103213835) is 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide is NS(=O)(=O)c1n[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide?
The InChIKey is IBTMNTJZZUNWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N4O3S/c7-4(8)3-15-2-1-5-10-6(12-11-5)16(9,13)14/h4H,1-3H2,(H2,9,13,14)(H,10,11,12).
What are the key properties of 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide?
5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide has a molecular weight of 256.23 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).