[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride

C13H17ClN6O3 — CID 56642886

IUPAC[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC(C)=O.Cl
InChIInChI=1S/C13H16N6O3.ClH/c1-8-16-18-13(19(8)14)17-15-7-10-4-5-11(21-3)12(6-10)22-9(2)20;/h4-7H,14H2,1-3H3,(H,17,18);1H/b15-7+;
InChIKeyGOVXKLOIGVPHII-HAZZGOGXSA-N
MW340.77 g/mol
LogP1.10
Rot. Bonds5

About [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride

[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 56642886) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID56642886
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC Name[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC(C)=O.Cl
InChIInChI=1S/C13H16N6O3.ClH/c1-8-16-18-13(19(8)14)17-15-7-10-4-5-11(21-3)12(6-10)22-9(2)20;/h4-7H,14H2,1-3H3,(H,17,18);1H/b15-7+;
InChIKeyGOVXKLOIGVPHII-HAZZGOGXSA-N
XLogP1.10
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.10
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

Acetic acid 4-[(4-amino-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642963
4-[(4-Amino-5-ethyl-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135547284
3-ethoxy-4-hydroxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829845
N-(2,3-Dimethoxybenzylidene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 5402138
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
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
2-hydroxy-3-methoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829862
3,4-dimethoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 9663219
N-[(1E)-(4-ethoxy-3-methoxyphenyl)methylene]-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 9660131
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 9554680
3-amino-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 6092828

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride (CID 56642886) is [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride is COc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC(C)=O.Cl.
What is the InChIKey of [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is GOVXKLOIGVPHII-HAZZGOGXSA-N. The full InChI is InChI=1S/C13H16N6O3.ClH/c1-8-16-18-13(19(8)14)17-15-7-10-4-5-11(21-3)12(6-10)22-9(2)20;/h4-7H,14H2,1-3H3,(H,17,18);1H/b15-7+;.
What are the key properties of [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride?
[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 340.77 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 56642886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).