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

C12H16N6O2 — CID 135547284

IUPAC4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCCc1nnc(N/N=C/c2ccc(O)c(OC)c2)n1N
InChIInChI=1S/C12H16N6O2/c1-3-11-15-17-12(18(11)13)16-14-7-8-4-5-9(19)10(6-8)20-2/h4-7,19H,3,13H2,1-2H3,(H,16,17)/b14-7+
InChIKeyJURYGFGYCTVPKS-VGOFMYFVSA-N
MW276.30 g/mol
LogP0.71
Rot. Bonds5

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

4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 135547284) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID135547284
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol
SMILESCCc1nnc(N/N=C/c2ccc(O)c(OC)c2)n1N
InChIInChI=1S/C12H16N6O2/c1-3-11-15-17-12(18(11)13)16-14-7-8-4-5-9(19)10(6-8)20-2/h4-7,19H,3,13H2,1-2H3,(H,16,17)/b14-7+
InChIKeyJURYGFGYCTVPKS-VGOFMYFVSA-N
XLogP0.71
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.71
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'}

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Related Compounds

2-Methoxy-4-((4H-1,2,4-triazol-4-ylimino)methyl)phenol
CID 135421763
3-ethoxy-4-hydroxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829845
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
4-((E)-(2-(4-(((E)-4-Hydroxy-3-methoxybenzylidene)amino)-4H-1,2,4-triazol-3-yl)hydrazono)methyl)-2-methoxyphenol
CID 135452779
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
4-[(4,6-Bis-ethylamino-[1,3,5]triazin-2-yl)-hydrazonomethyl]-2-methoxy-phenol
CID 135524565
2-hydroxy-3-methoxybenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 135829862
3-Hydroxy-4-methoxybenzaldehyde (4,6-di-1-pyrrolidinyl-1,3,5-triazin-2-yl)hydrazone
CID 9566528

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol (CID 135547284) is 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol is CCc1nnc(N/N=C/c2ccc(O)c(OC)c2)n1N.
What is the InChIKey of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is JURYGFGYCTVPKS-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-3-11-15-17-12(18(11)13)16-14-7-8-4-5-9(19)10(6-8)20-2/h4-7,19H,3,13H2,1-2H3,(H,16,17)/b14-7+.
What are the key properties of 4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 276.30 g/mol, XLogP of 0.71, 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-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 135547284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).