[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

C36H25N5O5 — CID 6035541

IUPAC[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H25N5O5/c42-34(32-38-33(26-13-5-1-6-14-26)41(40-32)29-19-11-4-12-20-29)39-37-24-25-21-22-30(45-35(43)27-15-7-2-8-16-27)31(23-25)46-36(44)28-17-9-3-10-18-28/h1-24H,(H,39,42)/b37-24-
InChIKeyGFYZYPQIKXEDEB-PNEAAFPUSA-N
MW607.63 g/mol
LogP6.14
Rot. Bonds9

About [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6035541) has the molecular formula C36H25N5O5 and a molecular weight of 607.63 g/mol. Its IUPAC name is [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6035541
Molecular FormulaC36H25N5O5
Molecular Weight607.63 g/mol
Exact Mass607.19
IUPAC Name[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H25N5O5/c42-34(32-38-33(26-13-5-1-6-14-26)41(40-32)29-19-11-4-12-20-29)39-37-24-25-21-22-30(45-35(43)27-15-7-2-8-16-27)31(23-25)46-36(44)28-17-9-3-10-18-28/h1-24H,(H,39,42)/b37-24-
InChIKeyGFYZYPQIKXEDEB-PNEAAFPUSA-N
XLogP6.14
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate with MolForge

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 136820257
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135688694
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
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 42995676
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
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-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 56688450
[4-[(Z)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 26871357
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685370
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 6035541) is [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is O=C(Oc1ccc(/C=N\NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is GFYZYPQIKXEDEB-PNEAAFPUSA-N. The full InChI is InChI=1S/C36H25N5O5/c42-34(32-38-33(26-13-5-1-6-14-26)41(40-32)29-19-11-4-12-20-29)39-37-24-25-21-22-30(45-35(43)27-15-7-2-8-16-27)31(23-25)46-36(44)28-17-9-3-10-18-28/h1-24H,(H,39,42)/b37-24-.
What are the key properties of [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?
[2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 607.63 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyloxy-4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6035541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).