6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid

C17H15F3N4O6S — CID 22226801

IUPAC6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
SMILESCOc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)cc(OC)c1OC
InChIInChI=1S/C17H15F3N4O6S/c1-28-11-6-9(7-12(29-2)14(11)30-3)15-22-16(17(18,19)20)23-24(15)13-5-4-10(8-21-13)31(25,26)27/h4-8H,1-3H3,(H,25,26,27)
InChIKeyUGNRYQJEXCYGHA-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.62
Rot. Bonds6

About 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid

6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid (PubChem CID 22226801) has the molecular formula C17H15F3N4O6S and a molecular weight of 460.39 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
PubChem CID22226801
Molecular FormulaC17H15F3N4O6S
Molecular Weight460.39 g/mol
Exact Mass460.07
IUPAC Name6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
SMILESCOc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)cc(OC)c1OC
InChIInChI=1S/C17H15F3N4O6S/c1-28-11-6-9(7-12(29-2)14(11)30-3)15-22-16(17(18,19)20)23-24(15)13-5-4-10(8-21-13)31(25,26)27/h4-8H,1-3H3,(H,25,26,27)
InChIKeyUGNRYQJEXCYGHA-UHFFFAOYSA-N
XLogP2.62
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The IUPAC name of 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid (CID 22226801) is 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid.
What is the SMILES notation for 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The canonical SMILES for 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid is COc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)cc(OC)c1OC.
What is the InChIKey of 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The InChIKey is UGNRYQJEXCYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6S/c1-28-11-6-9(7-12(29-2)14(11)30-3)15-22-16(17(18,19)20)23-24(15)13-5-4-10(8-21-13)31(25,26)27/h4-8H,1-3H3,(H,25,26,27).
What are the key properties of 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid has a molecular weight of 460.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid is sourced from PubChem (CID 22226801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).