2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide

C14H10F3N8O2S+ — CID 134823788

IUPAC2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc[n+]3[nH]cnc23)c1-c1nn[nH]n1
InChIInChI=1S/C14H9F3N8O2S/c15-14(16,17)9-4-3-7(8-2-1-5-25-13(8)19-6-20-25)10(11(9)28(18,26)27)12-21-23-24-22-12/h1-6H,(H3,18,21,22,23,24,26,27)/p+1
InChIKeyLSICOWNAPQUFCF-UHFFFAOYSA-O
MW411.35 g/mol
LogP0.66
Rot. Bonds3

About 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide

2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823788) has the molecular formula C14H10F3N8O2S+ and a molecular weight of 411.35 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID134823788
Molecular FormulaC14H10F3N8O2S+
Molecular Weight411.35 g/mol
Exact Mass411.06
IUPAC Name2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc[n+]3[nH]cnc23)c1-c1nn[nH]n1
InChIInChI=1S/C14H9F3N8O2S/c15-14(16,17)9-4-3-7(8-2-1-5-25-13(8)19-6-20-25)10(11(9)28(18,26)27)12-21-23-24-22-12/h1-6H,(H3,18,21,22,23,24,26,27)/p+1
InChIKeyLSICOWNAPQUFCF-UHFFFAOYSA-O
XLogP0.66
TPSA147.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823788) is 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc[n+]3[nH]cnc23)c1-c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LSICOWNAPQUFCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9F3N8O2S/c15-14(16,17)9-4-3-7(8-2-1-5-25-13(8)19-6-20-25)10(11(9)28(18,26)27)12-21-23-24-22-12/h1-6H,(H3,18,21,22,23,24,26,27)/p+1.
What are the key properties of 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide?
2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 411.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-8-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).