N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

C22H24ClN5O2 — CID 78872472

IUPACN-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C22H24ClN5O2/c1-3-4-12-24-21(29)17-10-8-16(9-11-17)14-25-22(30)20-15(2)26-28(27-20)19-7-5-6-18(23)13-19/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyFGDCYNJSGHLVJC-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.69
Rot. Bonds8

About N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide

N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 78872472) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID78872472
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C22H24ClN5O2/c1-3-4-12-24-21(29)17-10-8-16(9-11-17)14-25-22(30)20-15(2)26-28(27-20)19-7-5-6-18(23)13-19/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyFGDCYNJSGHLVJC-UHFFFAOYSA-N
XLogP3.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454
2-(3-chlorophenyl)-N-(2-ethoxyethyl)-5-methyltriazole-4-carboxamide
CID 78903143
2-(3-chlorophenyl)-5-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 26955251
2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide
CID 38746531
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
2-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 9404832
2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 9361926
2-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
CID 86938752
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051077
2-(3-chlorophenyl)-5-methyl-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 78823487
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46494652
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 78872472) is N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is CCCCNC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(Cl)c3)nc2C)cc1.
What is the InChIKey of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is FGDCYNJSGHLVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-3-4-12-24-21(29)17-10-8-16(9-11-17)14-25-22(30)20-15(2)26-28(27-20)19-7-5-6-18(23)13-19/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butylcarbamoyl)phenyl]methyl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 78872472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).