2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol

C12H14N4O2S — CID 135494794

IUPAC4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C)O
InChIInChI=1S/C12H14N4O2S/c1-3-18-11-6-9(4-5-10(11)17)7-13-16-8(2)14-15-12(16)19/h4-7,17H,3H2,1-2H3,(H,15,19)/b13-7+
InChIKeyWKUKZXMRJYUVSD-NTUHNPAUSA-N
MW278.33 g/mol
LogP1.60
Rot. Bonds4

About 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol

2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol (PubChem CID 135494794) has the molecular formula C12H14N4O2S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol
PubChem CID135494794
Molecular FormulaC12H14N4O2S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCOC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C)O
InChIInChI=1S/C12H14N4O2S/c1-3-18-11-6-9(4-5-10(11)17)7-13-16-8(2)14-15-12(16)19/h4-7,17H,3H2,1-2H3,(H,15,19)/b13-7+
InChIKeyWKUKZXMRJYUVSD-NTUHNPAUSA-N
XLogP1.60
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity399

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol?
The IUPAC name of 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol (CID 135494794) is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol?
The canonical SMILES for 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol is CCOC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C)O.
What is the InChIKey of 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol?
The InChIKey is WKUKZXMRJYUVSD-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-18-11-6-9(4-5-10(11)17)7-13-16-8(2)14-15-12(16)19/h4-7,17H,3H2,1-2H3,(H,15,19)/b13-7+.
What are the key properties of 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol?
2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol has a molecular weight of 278.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-{[(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenol is sourced from PubChem (CID 135494794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).