2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide

C9H6F4N4O3S — CID 118711625

IUPAC2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F
InChIInChI=1S/C9H6F4N4O3S/c10-4-6(12)9(21(14,19)20)7(13)5(11)8(4)17-1-3(2-18)15-16-17/h1,18H,2H2,(H2,14,19,20)
InChIKeyGXJJZIMHFQIMHB-UHFFFAOYSA-N
MW326.23 g/mol
LogP-0.04
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide

2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide (PubChem CID 118711625) has the molecular formula C9H6F4N4O3S and a molecular weight of 326.23 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
PubChem CID118711625
Molecular FormulaC9H6F4N4O3S
Molecular Weight326.23 g/mol
Exact Mass326.01
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F
InChIInChI=1S/C9H6F4N4O3S/c10-4-6(12)9(21(14,19)20)7(13)5(11)8(4)17-1-3(2-18)15-16-17/h1,18H,2H2,(H2,14,19,20)
InChIKeyGXJJZIMHFQIMHB-UHFFFAOYSA-N
XLogP-0.04
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide (CID 118711625) is 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(-n2cc(CO)nn2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is GXJJZIMHFQIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N4O3S/c10-4-6(12)9(21(14,19)20)7(13)5(11)8(4)17-1-3(2-18)15-16-17/h1,18H,2H2,(H2,14,19,20).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide?
2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 326.23 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118711625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).