5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid

C22H24ClN5O2 — CID 155250390

IUPAC5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CN(Cc1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O2/c23-17-6-8-18(9-7-17)27-12-10-19(11-13-27)28(14-16-4-2-1-3-5-16)15-20-21(22(29)30)25-26-24-20/h1-9,19H,10-15H2,(H,29,30)(H,24,25,26)
InChIKeyICSBWIIWKOUEES-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.83
Rot. Bonds7

About 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid

5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid (PubChem CID 155250390) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid
PubChem CID155250390
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CN(Cc1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O2/c23-17-6-8-18(9-7-17)27-12-10-19(11-13-27)28(14-16-4-2-1-3-5-16)15-20-21(22(29)30)25-26-24-20/h1-9,19H,10-15H2,(H,29,30)(H,24,25,26)
InChIKeyICSBWIIWKOUEES-UHFFFAOYSA-N
XLogP3.83
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid (CID 155250390) is 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1CN(Cc1ccccc1)C1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid?
The InChIKey is ICSBWIIWKOUEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c23-17-6-8-18(9-7-17)27-12-10-19(11-13-27)28(14-16-4-2-1-3-5-16)15-20-21(22(29)30)25-26-24-20/h1-9,19H,10-15H2,(H,29,30)(H,24,25,26).
What are the key properties of 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid?
5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid has a molecular weight of 425.92 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl-[1-(4-chlorophenyl)piperidin-4-yl]amino]methyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).