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

C8H2F5N3O2S — CID 21059023

IUPAC1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)n1cncn1
InChIInChI=1S/C8H2F5N3O2S/c9-3-4(10)6(12)8(7(13)5(3)11)19(17,18)16-2-14-1-15-16/h1-2H
InChIKeyVPAVRKKOEANKQB-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.21
Rot. Bonds2

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

1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole (PubChem CID 21059023) has the molecular formula C8H2F5N3O2S and a molecular weight of 299.18 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole
PubChem CID21059023
Molecular FormulaC8H2F5N3O2S
Molecular Weight299.18 g/mol
Exact Mass298.98
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)n1cncn1
InChIInChI=1S/C8H2F5N3O2S/c9-3-4(10)6(12)8(7(13)5(3)11)19(17,18)16-2-14-1-15-16/h1-2H
InChIKeyVPAVRKKOEANKQB-UHFFFAOYSA-N
XLogP1.21
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole (CID 21059023) is 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)n1cncn1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole?
The InChIKey is VPAVRKKOEANKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F5N3O2S/c9-3-4(10)6(12)8(7(13)5(3)11)19(17,18)16-2-14-1-15-16/h1-2H.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole?
1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole has a molecular weight of 299.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-1,2,4-triazole is sourced from PubChem (CID 21059023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).