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

C15H11F3N4O4S — CID 22226714

IUPAC6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)c1
InChIInChI=1S/C15H11F3N4O4S/c1-26-10-4-2-3-9(7-10)13-20-14(15(16,17)18)21-22(13)12-6-5-11(8-19-12)27(23,24)25/h2-8H,1H3,(H,23,24,25)
InChIKeyDJMTXHPOEGCWQQ-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.60
Rot. Bonds4

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

6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid (PubChem CID 22226714) has the molecular formula C15H11F3N4O4S and a molecular weight of 400.34 g/mol. Its IUPAC name is 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
PubChem CID22226714
Molecular FormulaC15H11F3N4O4S
Molecular Weight400.34 g/mol
Exact Mass400.05
IUPAC Name6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)c1
InChIInChI=1S/C15H11F3N4O4S/c1-26-10-4-2-3-9(7-10)13-20-14(15(16,17)18)21-22(13)12-6-5-11(8-19-12)27(23,24)25/h2-8H,1H3,(H,23,24,25)
InChIKeyDJMTXHPOEGCWQQ-UHFFFAOYSA-N
XLogP2.60
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226801
6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226750
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767
2-[5-(furan-2-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991483
6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226860
2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 12972729
2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 10431304
6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226819
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
CID 69352242
5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 10094309
3-methoxy-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzenesulfonamide
CID 121142907

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The IUPAC name of 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid (CID 22226714) is 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid.
What is the SMILES notation for 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The canonical SMILES for 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid is COc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)c1.
What is the InChIKey of 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The InChIKey is DJMTXHPOEGCWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O4S/c1-26-10-4-2-3-9(7-10)13-20-14(15(16,17)18)21-22(13)12-6-5-11(8-19-12)27(23,24)25/h2-8H,1H3,(H,23,24,25).
What are the key properties of 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid has a molecular weight of 400.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid is sourced from PubChem (CID 22226714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).