[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride

C12H15ClN6O3 — CID 56642963

IUPAC[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc(/C=N\Nc2nncn2N)ccc1OC(C)=O.Cl
InChIInChI=1S/C12H14N6O3.ClH/c1-8(19)21-10-4-3-9(5-11(10)20-2)6-14-16-12-17-15-7-18(12)13;/h3-7H,13H2,1-2H3,(H,16,17);1H/b14-6-;
InChIKeyQGUGGJMCXNVSBE-WQMRFYCQSA-N
MW326.74 g/mol
LogP0.79
Rot. Bonds5

About [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 56642963) has the molecular formula C12H15ClN6O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID56642963
Molecular FormulaC12H15ClN6O3
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC Name[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc(/C=N\Nc2nncn2N)ccc1OC(C)=O.Cl
InChIInChI=1S/C12H14N6O3.ClH/c1-8(19)21-10-4-3-9(5-11(10)20-2)6-14-16-12-17-15-7-18(12)13;/h3-7H,13H2,1-2H3,(H,16,17);1H/b14-6-;
InChIKeyQGUGGJMCXNVSBE-WQMRFYCQSA-N
XLogP0.79
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 50.79
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-Ethoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135449248
2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
N-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 6858631
(E)-1-(1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5338675
N-[(E)-(3-ethoxy-4-{2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]ethoxy}phenyl)methylidene]-4H-1,2,4-triazol-4-amine
CID 5350331
N-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858398
N-[4-(allyloxy)-3-methoxybenzylidene]-1H-1,2,4-triazol-1-amine
CID 56642820
Acetic acid 5-[(4-amino-5-methyl-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642886
4-{(Z)-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate
CID 56642955
4-{(E)-[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazono]methyl}-2-ethoxyphenyl acetate
CID 56642971
4-((E)-(2-(4-(((E)-4-Hydroxy-3-methoxybenzylidene)amino)-4H-1,2,4-triazol-3-yl)hydrazono)methyl)-2-methoxyphenol
CID 135452779
2-methoxy-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenyl dimethylcarbamate
CID 9555288

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride (CID 56642963) is [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc(/C=N\Nc2nncn2N)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is QGUGGJMCXNVSBE-WQMRFYCQSA-N. The full InChI is InChI=1S/C12H14N6O3.ClH/c1-8(19)21-10-4-3-9(5-11(10)20-2)6-14-16-12-17-15-7-18(12)13;/h3-7H,13H2,1-2H3,(H,16,17);1H/b14-6-;.
What are the key properties of [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 326.74 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 56642963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).