4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid

C24H20N6O3 — CID 165043744

IUPAC4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid
SMILESCOc1ccc(-n2cc(-c3cccc(C(/C=N/c4ccc(C(=O)O)cc4)=NN)c3)nn2)cc1
InChIInChI=1S/C24H20N6O3/c1-33-21-11-9-20(10-12-21)30-15-23(28-29-30)18-4-2-3-17(13-18)22(27-25)14-26-19-7-5-16(6-8-19)24(31)32/h2-15H,25H2,1H3,(H,31,32)/b26-14+,27-22?
InChIKeyFMMHVKRYNFHNGY-XHAGXDJYSA-N
MW440.46 g/mol
LogP3.71
Rot. Bonds7

About 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid

4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid (PubChem CID 165043744) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid
PubChem CID165043744
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid
SMILESCOc1ccc(-n2cc(-c3cccc(C(/C=N/c4ccc(C(=O)O)cc4)=NN)c3)nn2)cc1
InChIInChI=1S/C24H20N6O3/c1-33-21-11-9-20(10-12-21)30-15-23(28-29-30)18-4-2-3-17(13-18)22(27-25)14-26-19-7-5-16(6-8-19)24(31)32/h2-15H,25H2,1H3,(H,31,32)/b26-14+,27-22?
InChIKeyFMMHVKRYNFHNGY-XHAGXDJYSA-N
XLogP3.71
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012
4-[4-(4-methoxyphenyl)triazol-1-yl]pyridine-2,6-dicarboxylic acid
CID 89482650
1-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-phenyltriazole
CID 175596970
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
4-[[(2Z)-2-[6-[1-(4-carboxy-3-hydroxyphenyl)triazol-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-2-hydrazinylideneethylidene]amino]-2-hydroxybenzoic acid
CID 164735965
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid?
The IUPAC name of 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid (CID 165043744) is 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid?
The canonical SMILES for 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid is COc1ccc(-n2cc(-c3cccc(C(/C=N/c4ccc(C(=O)O)cc4)=NN)c3)nn2)cc1.
What is the InChIKey of 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid?
The InChIKey is FMMHVKRYNFHNGY-XHAGXDJYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-33-21-11-9-20(10-12-21)30-15-23(28-29-30)18-4-2-3-17(13-18)22(27-25)14-26-19-7-5-16(6-8-19)24(31)32/h2-15H,25H2,1H3,(H,31,32)/b26-14+,27-22?.
What are the key properties of 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid?
4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydrazinylidene-2-[3-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]ethylidene]amino]benzoic acid is sourced from PubChem (CID 165043744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).