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

C24H20ClN5O3 — CID 46804502

IUPACN-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc(Cl)c1OC
InChIInChI=1S/C24H20ClN5O3/c1-32-20-14-16(13-19(25)21(20)33-2)15-26-28-24(31)22-27-23(17-9-5-3-6-10-17)30(29-22)18-11-7-4-8-12-18/h3-15H,1-2H3,(H,28,31)/b26-15+
InChIKeyGZNQYSCXHBMQOV-CVKSISIWSA-N
MW461.91 g/mol
LogP4.37
Rot. Bonds7

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

N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 46804502) has the molecular formula C24H20ClN5O3 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID46804502
Molecular FormulaC24H20ClN5O3
Molecular Weight461.91 g/mol
Exact Mass461.13
IUPAC NameN-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc(Cl)c1OC
InChIInChI=1S/C24H20ClN5O3/c1-32-20-14-16(13-19(25)21(20)33-2)15-26-28-24(31)22-27-23(17-9-5-3-6-10-17)30(29-22)18-11-7-4-8-12-18/h3-15H,1-2H3,(H,28,31)/b26-15+
InChIKeyGZNQYSCXHBMQOV-CVKSISIWSA-N
XLogP4.37
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.37
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-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6035541
N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 1246846
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 136820257
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685370
N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523466
1,5-diphenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-1,2,4-triazole-3-carboxamide
CID 29227850
2-chloro-N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 110509279
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135688694
N-(2-methoxy-5-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4799422

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 46804502) is N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc(Cl)c1OC.
What is the InChIKey of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is GZNQYSCXHBMQOV-CVKSISIWSA-N. The full InChI is InChI=1S/C24H20ClN5O3/c1-32-20-14-16(13-19(25)21(20)33-2)15-26-28-24(31)22-27-23(17-9-5-3-6-10-17)30(29-22)18-11-7-4-8-12-18/h3-15H,1-2H3,(H,28,31)/b26-15+.
What are the key properties of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 46804502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).