N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

C22H16BrN5O2 — CID 136820257

IUPACN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c(Br)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H16BrN5O2/c23-18-13-15(11-12-19(18)29)14-24-26-22(30)20-25-21(16-7-3-1-4-8-16)28(27-20)17-9-5-2-6-10-17/h1-14,29H,(H,26,30)/b24-14-
InChIKeyDBHKGYAYYKJRLK-OYKKKHCWSA-N
MW462.31 g/mol
LogP4.17
Rot. Bonds5

About N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 136820257) has the molecular formula C22H16BrN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID136820257
Molecular FormulaC22H16BrN5O2
Molecular Weight462.31 g/mol
Exact Mass461.05
IUPAC NameN-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c(Br)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H16BrN5O2/c23-18-13-15(11-12-19(18)29)14-24-26-22(30)20-25-21(16-7-3-1-4-8-16)28(27-20)17-9-5-2-6-10-17/h1-14,29H,(H,26,30)/b24-14-
InChIKeyDBHKGYAYYKJRLK-OYKKKHCWSA-N
XLogP4.17
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135688694
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685370
1,5-diphenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-1,2,4-triazole-3-carboxamide
CID 29227850
[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6035541
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 137065167
N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 1246846
N-(cinnamylideneamino)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 3378020
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 135426068
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 46804502
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 42995676
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685446

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 136820257) is N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is O=C(N/N=C\c1ccc(O)c(Br)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is DBHKGYAYYKJRLK-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H16BrN5O2/c23-18-13-15(11-12-19(18)29)14-24-26-22(30)20-25-21(16-7-3-1-4-8-16)28(27-20)17-9-5-2-6-10-17/h1-14,29H,(H,26,30)/b24-14-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 462.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136820257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).