2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride

C11H15ClN6O2 — CID 135829862

IUPAC2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cccc(/C=N/Nc2nnc(C)n2N)c1O.Cl
InChIInChI=1S/C11H14N6O2.ClH/c1-7-14-16-11(17(7)12)15-13-6-8-4-3-5-9(19-2)10(8)18;/h3-6,18H,12H2,1-2H3,(H,15,16);1H/b13-6+;
InChIKeyXZBDSGWTRRDICN-AWFSDRIXSA-N
MW298.73 g/mol
LogP0.88
Rot. Bonds4

About 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride

2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride (PubChem CID 135829862) has the molecular formula C11H15ClN6O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride
PubChem CID135829862
Molecular FormulaC11H15ClN6O2
Molecular Weight298.73 g/mol
Exact Mass298.09
IUPAC Name2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cccc(/C=N/Nc2nnc(C)n2N)c1O.Cl
InChIInChI=1S/C11H14N6O2.ClH/c1-7-14-16-11(17(7)12)15-13-6-8-4-3-5-9(19-2)10(8)18;/h3-6,18H,12H2,1-2H3,(H,15,16);1H/b13-6+;
InChIKeyXZBDSGWTRRDICN-AWFSDRIXSA-N
XLogP0.88
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride with MolForge

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Related Compounds

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
2-{(E)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-6-methoxyphenol
CID 135589670
4-(((3,5-Dimethyl-4H-1,2,4-triazol-4-YL)imino)methyl)-2,6-dimethoxyphenol
CID 135426053
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
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
2-[(E)-[2-(4-Amino-5-methyl-4H-1,2,4-triazol-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439758
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
3,4-dimethoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 9663219
(E)-2-(((4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135578243

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride (CID 135829862) is 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride is COc1cccc(/C=N/Nc2nnc(C)n2N)c1O.Cl.
What is the InChIKey of 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride?
The InChIKey is XZBDSGWTRRDICN-AWFSDRIXSA-N. The full InChI is InChI=1S/C11H14N6O2.ClH/c1-7-14-16-11(17(7)12)15-13-6-8-4-3-5-9(19-2)10(8)18;/h3-6,18H,12H2,1-2H3,(H,15,16);1H/b13-6+;.
What are the key properties of 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride?
2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride has a molecular weight of 298.73 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 135829862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).