3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide

C8H3F5N4O2S — CID 113366465

IUPAC3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide
SMILESNS(=O)(=O)c1nc(-c2c(F)c(F)c(F)c(F)c2F)n[nH]1
InChIInChI=1S/C8H3F5N4O2S/c9-2-1(3(10)5(12)6(13)4(2)11)7-15-8(17-16-7)20(14,18)19/h(H2,14,18,19)(H,15,16,17)
InChIKeyHMWVXDZCTRYVKX-UHFFFAOYSA-N
MW314.20 g/mol
LogP0.81
Rot. Bonds2

About 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide

3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide (PubChem CID 113366465) has the molecular formula C8H3F5N4O2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide
PubChem CID113366465
Molecular FormulaC8H3F5N4O2S
Molecular Weight314.20 g/mol
Exact Mass313.99
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide
SMILESNS(=O)(=O)c1nc(-c2c(F)c(F)c(F)c(F)c2F)n[nH]1
InChIInChI=1S/C8H3F5N4O2S/c9-2-1(3(10)5(12)6(13)4(2)11)7-15-8(17-16-7)20(14,18)19/h(H2,14,18,19)(H,15,16,17)
InChIKeyHMWVXDZCTRYVKX-UHFFFAOYSA-N
XLogP0.81
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide (CID 113366465) is 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide is NS(=O)(=O)c1nc(-c2c(F)c(F)c(F)c(F)c2F)n[nH]1.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide?
The InChIKey is HMWVXDZCTRYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5N4O2S/c9-2-1(3(10)5(12)6(13)4(2)11)7-15-8(17-16-7)20(14,18)19/h(H2,14,18,19)(H,15,16,17).
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide?
3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide has a molecular weight of 314.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-sulfonamide is sourced from PubChem (CID 113366465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).