5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C₂₃H₂₃F₃N₄O₄S — CID 155250251

About 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250251) has the molecular formula C₂₃H₂₃F₃N₄O₄S and a molecular weight of 508.52 g/mol. Its IUPAC name is 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 155250251
• Molecular Formula: C₂₃H₂₃F₃N₄O₄S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCCN1c1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N4O2S.C2HF3O2/c1-14-4-2-3-13-25(14)17-9-5-15(6-10-17)16-7-11-18(12-8-16)28-20-19(21(26)27)22-24-23-20;3-2(4,5)1(6)7/h5-12,14H,2-4,13H2,1H3,(H,26,27)(H,22,23,24);(H,6,7)
• InChIKey: SKPZVACPTOADLY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250251) is 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC1CCCCN1c1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SKPZVACPTOADLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S.C2HF3O2/c1-14-4-2-3-13-25(14)17-9-5-15(6-10-17)16-7-11-18(12-8-16)28-20-19(21(26)27)22-24-23-20;3-2(4,5)1(6)7/h5-12,14H,2-4,13H2,1H3,(H,26,27)(H,22,23,24);(H,6,7).

What are the key properties of 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?

5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 508.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155250251 — identifiers, structure, computed properties (public domain)

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