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

C22H22Cl2N4O3S — CID 155422196

IUPAC5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=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)
InChIKeySJHCRCSRJPCPES-UHFFFAOYSA-N
MW493.42 g/mol
LogP5.10
Rot. Bonds7

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 Name5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422196
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC Name5-[1-(3,5-dichlorophenyl)piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIInChI=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)
InChIKeySJHCRCSRJPCPES-UHFFFAOYSA-N
XLogP5.10
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).