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

C13H8F3N5O3S — CID 22226800

IUPAC5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccncc2)cn1
InChIInChI=1S/C13H8F3N5O3S/c14-13(15,16)12-19-11(8-3-5-17-6-4-8)21(20-12)9-1-2-10(18-7-9)25(22,23)24/h1-7H,(H,22,23,24)
InChIKeyRBKIOFHNAHDPRO-UHFFFAOYSA-N
MW371.30 g/mol
LogP1.99
Rot. Bonds3

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

5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid (PubChem CID 22226800) has the molecular formula C13H8F3N5O3S and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid.

Molecular Properties

Compound Name5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid
PubChem CID22226800
Molecular FormulaC13H8F3N5O3S
Molecular Weight371.30 g/mol
Exact Mass371.03
IUPAC Name5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccncc2)cn1
InChIInChI=1S/C13H8F3N5O3S/c14-13(15,16)12-19-11(8-3-5-17-6-4-8)21(20-12)9-1-2-10(18-7-9)25(22,23)24/h1-7H,(H,22,23,24)
InChIKeyRBKIOFHNAHDPRO-UHFFFAOYSA-N
XLogP1.99
TPSA110.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 51.99
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

4-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 22226652
5-[5-(4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
CID 69352242
5-[5-(3-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
CID 69353398
6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226860
N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 10204836
6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226819
6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226750
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597
6-[3-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226801
2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine
CID 22226827
6-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226714
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767

Frequently Asked Questions

What is the IUPAC name of 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid?
The IUPAC name of 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid (CID 22226800) is 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid.
What is the SMILES notation for 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid?
The canonical SMILES for 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid is O=S(=O)(O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccncc2)cn1.
What is the InChIKey of 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid?
The InChIKey is RBKIOFHNAHDPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O3S/c14-13(15,16)12-19-11(8-3-5-17-6-4-8)21(20-12)9-1-2-10(18-7-9)25(22,23)24/h1-7H,(H,22,23,24).
What are the key properties of 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid?
5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid has a molecular weight of 371.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-pyridin-4-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonic acid is sourced from PubChem (CID 22226800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).