N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

C24H21N5O3 — CID 42995676

IUPACN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C24H21N5O3/c1-31-20-14-13-18(21(15-20)32-2)16-25-27-24(30)22-26-23(17-9-5-3-6-10-17)29(28-22)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,27,30)/b25-16+
InChIKeyWJVJYBDXRNFERU-PCLIKHOPSA-N
MW427.46 g/mol
LogP3.72
Rot. Bonds7

About N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 42995676) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID42995676
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(OC)c1
InChIInChI=1S/C24H21N5O3/c1-31-20-14-13-18(21(15-20)32-2)16-25-27-24(30)22-26-23(17-9-5-3-6-10-17)29(28-22)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,27,30)/b25-16+
InChIKeyWJVJYBDXRNFERU-PCLIKHOPSA-N
XLogP3.72
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 1246846
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135688694
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337134
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 46804502
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 5404495
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylbenzamide
CID 6042268
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3422870
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685370
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527233
[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6035541
N-(3-methoxyphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4849380
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 42995676) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is WJVJYBDXRNFERU-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-31-20-14-13-18(21(15-20)32-2)16-25-27-24(30)22-26-23(17-9-5-3-6-10-17)29(28-22)19-11-7-4-8-12-19/h3-16H,1-2H3,(H,27,30)/b25-16+.
What are the key properties of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).