N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide

C18H24ClN5O — CID 72914439

IUPACN-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(Cc2cccc(Cl)c2)nn1C1CCN(C)CC1
InChIInChI=1S/C18H24ClN5O/c1-13(25)20-12-18-21-17(11-14-4-3-5-15(19)10-14)22-24(18)16-6-8-23(2)9-7-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,20,25)
InChIKeyOSEHQXZLGVYXAE-UHFFFAOYSA-N
MW361.88 g/mol
LogP2.43
Rot. Bonds5

About N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide

N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 72914439) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID72914439
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC NameN-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(Cc2cccc(Cl)c2)nn1C1CCN(C)CC1
InChIInChI=1S/C18H24ClN5O/c1-13(25)20-12-18-21-17(11-14-4-3-5-15(19)10-14)22-24(18)16-6-8-23(2)9-7-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,20,25)
InChIKeyOSEHQXZLGVYXAE-UHFFFAOYSA-N
XLogP2.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide (CID 72914439) is N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide is CC(=O)NCc1nc(Cc2cccc(Cl)c2)nn1C1CCN(C)CC1.
What is the InChIKey of N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is OSEHQXZLGVYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-13(25)20-12-18-21-17(11-14-4-3-5-15(19)10-14)22-24(18)16-6-8-23(2)9-7-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,20,25).
What are the key properties of N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide?
N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 361.88 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 72914439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).