1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide

C21H24N6O — CID 31868782

IUPAC1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C21H24N6O/c1-25-11-13-26(14-12-25)19-9-7-18(8-10-19)22-21(28)20-16-27(24-23-20)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,22,28)
InChIKeyMOVKFXSFYSSUDJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.33
Rot. Bonds5

About 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide

1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide (PubChem CID 31868782) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
PubChem CID31868782
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nn3)cc2)CC1
InChIInChI=1S/C21H24N6O/c1-25-11-13-26(14-12-25)19-9-7-18(8-10-19)22-21(28)20-16-27(24-23-20)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,22,28)
InChIKeyMOVKFXSFYSSUDJ-UHFFFAOYSA-N
XLogP2.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]triazole-4-carboxamide
CID 166215914
1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
CID 75468783
1-benzyl-N-[4-(cyanomethyl)phenyl]triazole-4-carboxamide
CID 134046112
1-benzyl-N-[4-(sulfamoylmethyl)phenyl]triazole-4-carboxamide
CID 24684976
6-[4-(4-methylpiperazin-1-yl)anilino]-N-phenylpyridazine-3-carboxamide
CID 109126707
5-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110393326
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100
1-benzyl-N-[4-(cyanomethoxy)phenyl]triazole-4-carboxamide
CID 31867870
1-benzyl-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]triazole-4-carboxamide
CID 31031199
1-benzyl-N-(3-oxo-1,2-dihydroisoindol-5-yl)triazole-4-carboxamide
CID 86872730

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide (CID 31868782) is 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide is CN1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nn3)cc2)CC1.
What is the InChIKey of 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide?
The InChIKey is MOVKFXSFYSSUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-25-11-13-26(14-12-25)19-9-7-18(8-10-19)22-21(28)20-16-27(24-23-20)15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,22,28).
What are the key properties of 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide?
1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 31868782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).