5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C22H22Cl2N4O3S — CID 155422196

About 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422196) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
• PubChem CID: 155422196
• Molecular Formula: C22H22Cl2N4O3S
• Molecular Weight: 493.42 g/mol
• Exact Mass: 492.08
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
• SMILES: COc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1
• InChI: InChI=1S/C22H22Cl2N4O3S/c1-31-18-4-2-14(3-5-18)13-28-21(20(22(29)30)25-26-28)32-19-6-8-27(9-7-19)17-11-15(23)10-16(24)12-17/h2-5,10-12,19H,6-9,13H2,1H3,(H,29,30)
• InChIKey: SJHCRCSRJPCPES-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

The IUPAC name of 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422196) is 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

The canonical SMILES for 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1.

What is the InChIKey of 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

The InChIKey is SJHCRCSRJPCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c1-31-18-4-2-14(3-5-18)13-28-21(20(22(29)30)25-26-28)32-19-6-8-27(9-7-19)17-11-15(23)10-16(24)12-17/h2-5,10-12,19H,6-9,13H2,1H3,(H,29,30).

What are the key properties of 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 493.42 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).