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

C12H17ClN6O2 — CID 135829845

IUPAC4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
SMILESCCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl
InChIInChI=1S/C12H16N6O2.ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;/h4-7,19H,3,13H2,1-2H3,(H,16,17);1H/b14-7+;
InChIKeyPIRSRRSZNZMCMK-FJUODKGNSA-N
MW312.76 g/mol
LogP1.27
Rot. Bonds5

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

4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride (PubChem CID 135829845) has the molecular formula C12H17ClN6O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
PubChem CID135829845
Molecular FormulaC12H17ClN6O2
Molecular Weight312.76 g/mol
Exact Mass312.11
IUPAC Name4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
SMILESCCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl
InChIInChI=1S/C12H16N6O2.ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;/h4-7,19H,3,13H2,1-2H3,(H,16,17);1H/b14-7+;
InChIKeyPIRSRRSZNZMCMK-FJUODKGNSA-N
XLogP1.27
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
CID 136611931
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
ethyl 2-[4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5110362
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
2-ethoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3384370
2-ethoxy-4-[[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 4012909
4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135675775
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 22693713
4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 139030148
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135676115

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride?
The IUPAC name of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride (CID 135829845) is 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride is CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl.
What is the InChIKey of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride?
The InChIKey is PIRSRRSZNZMCMK-FJUODKGNSA-N. The full InChI is InChI=1S/C12H16N6O2.ClH/c1-3-20-11-6-9(4-5-10(11)19)7-14-16-12-17-15-8(2)18(12)13;/h4-7,19H,3,13H2,1-2H3,(H,16,17);1H/b14-7+;.
What are the key properties of 4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride?
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-ethoxyphenol;hydrochloride is sourced from PubChem (CID 135829845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).