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

C22H15BrClN5O2 — CID 135685370

IUPACN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Br)c1O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H15BrClN5O2/c23-18-12-16(24)11-15(19(18)30)13-25-27-22(31)20-26-21(14-7-3-1-4-8-14)29(28-20)17-9-5-2-6-10-17/h1-13,30H,(H,27,31)/b25-13+
InChIKeyVNDHRDCKRBAWIB-DHRITJCHSA-N
MW496.75 g/mol
LogP4.82
Rot. Bonds5

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

N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (PubChem CID 135685370) has the molecular formula C22H15BrClN5O2 and a molecular weight of 496.75 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
PubChem CID135685370
Molecular FormulaC22H15BrClN5O2
Molecular Weight496.75 g/mol
Exact Mass495.01
IUPAC NameN-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)cc(Br)c1O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C22H15BrClN5O2/c23-18-12-16(24)11-15(19(18)30)13-25-27-22(31)20-26-21(14-7-3-1-4-8-14)29(28-20)17-9-5-2-6-10-17/h1-13,30H,(H,27,31)/b25-13+
InChIKeyVNDHRDCKRBAWIB-DHRITJCHSA-N
XLogP4.82
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.75
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135688694
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 136820257
N-[(2-hydroxy-4-methoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 1246846
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 135957404
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 42995676
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 136712993
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 46804502
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-(cinnamylideneamino)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 3378020
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2,4-dichlorobenzamide
CID 136904981

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide (CID 135685370) is N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is O=C(N/N=C/c1cc(Cl)cc(Br)c1O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is VNDHRDCKRBAWIB-DHRITJCHSA-N. The full InChI is InChI=1S/C22H15BrClN5O2/c23-18-12-16(24)11-15(19(18)30)13-25-27-22(31)20-26-21(14-7-3-1-4-8-14)29(28-20)17-9-5-2-6-10-17/h1-13,30H,(H,27,31)/b25-13+.
What are the key properties of N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide?
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 496.75 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135685370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).