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

C14H19ClN6O3 — CID 56642971

IUPAC[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride
SMILESCCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl
InChIInChI=1S/C14H18N6O3.ClH/c1-4-22-13-7-11(5-6-12(13)23-10(3)21)8-16-18-14-19-17-9(2)20(14)15;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8+;
InChIKeyRETDGYFISCEZRO-OHGISNTKSA-N
MW354.80 g/mol
LogP1.49
Rot. Bonds6

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

[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride (PubChem CID 56642971) has the molecular formula C14H19ClN6O3 and a molecular weight of 354.80 g/mol. Its IUPAC name is [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride
PubChem CID56642971
Molecular FormulaC14H19ClN6O3
Molecular Weight354.80 g/mol
Exact Mass354.12
IUPAC Name[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride
SMILESCCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl
InChIInChI=1S/C14H18N6O3.ClH/c1-4-22-13-7-11(5-6-12(13)23-10(3)21)8-16-18-14-19-17-9(2)20(14)15;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8+;
InChIKeyRETDGYFISCEZRO-OHGISNTKSA-N
XLogP1.49
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 51.49
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
Acetic acid 5-[(4-amino-5-methyl-4H-[1,2,4]triazol-3-yl)-hydrazonomethyl]-2-methoxy-phenyl ester
CID 56642886
2-[(2-chlorobenzyl)oxy]-3-methoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone dihydrochloride
CID 56642934
4-{(Z)-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)hydrazono]methyl}-2-methoxyphenyl acetate
CID 56642955
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride (CID 56642971) is [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride is CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride?
The InChIKey is RETDGYFISCEZRO-OHGISNTKSA-N. The full InChI is InChI=1S/C14H18N6O3.ClH/c1-4-22-13-7-11(5-6-12(13)23-10(3)21)8-16-18-14-19-17-9(2)20(14)15;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8+;.
What are the key properties of [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride?
[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride has a molecular weight of 354.80 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 56642971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).