2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

C₁₇H₁₀F₆N₄O₅S — CID 155250214

About 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 155250214) has the molecular formula C₁₇H₁₀F₆N₄O₅S and a molecular weight of 496.35 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
• PubChem CID: 155250214
• Molecular Formula: C₁₇H₁₀F₆N₄O₅S
• Molecular Weight: 496.35 g/mol
• Exact Mass: 496.03
• IUPAC Name: 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
• InChI: InChI=1S/C15H9F3N4O3S.C2HF3O2/c16-15(17,18)25-9-3-6-11(19-7-9)8-1-4-10(5-2-8)26-13-12(14(23)24)20-22-21-13;3-2(4,5)1(6)7/h1-7H,(H,23,24)(H,20,21,22);(H,6,7)
• InChIKey: OCWJEYUATKMDCH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?

The IUPAC name of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 155250214) is 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?

The canonical SMILES for 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1.

What is the InChIKey of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?

The InChIKey is OCWJEYUATKMDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3S.C2HF3O2/c16-15(17,18)25-9-3-6-11(19-7-9)8-1-4-10(5-2-8)26-13-12(14(23)24)20-22-21-13;3-2(4,5)1(6)7/h1-7H,(H,23,24)(H,20,21,22);(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?

2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 496.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155250214 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.