[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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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).