4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C13H16N4O2S — CID 136873797

IUPAC4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CC)n[nH]c2=S)ccc1O
InChIInChI=1S/C13H16N4O2S/c1-3-12-15-16-13(20)17(12)14-8-9-5-6-10(18)11(7-9)19-4-2/h5-8,18H,3-4H2,1-2H3,(H,16,20)/b14-8-
InChIKeyLGJYOXJSCHCLNW-ZSOIEALJSA-N
MW292.36 g/mol
LogP2.49
Rot. Bonds5

About 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 136873797) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID136873797
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CC)n[nH]c2=S)ccc1O
InChIInChI=1S/C13H16N4O2S/c1-3-12-15-16-13(20)17(12)14-8-9-5-6-10(18)11(7-9)19-4-2/h5-8,18H,3-4H2,1-2H3,(H,16,20)/b14-8-
InChIKeyLGJYOXJSCHCLNW-ZSOIEALJSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 135739802
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
3-benzylsulfanyl-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135731476
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 136873797) is 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(CC)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LGJYOXJSCHCLNW-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-12-15-16-13(20)17(12)14-8-9-5-6-10(18)11(7-9)19-4-2/h5-8,18H,3-4H2,1-2H3,(H,16,20)/b14-8-.
What are the key properties of 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).