4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

C11H12N4O2S2 — CID 135739802

IUPAC4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCCOc1cc(/C=N/n2c(=S)[nH][nH]c2=S)ccc1O
InChIInChI=1S/C11H12N4O2S2/c1-2-17-9-5-7(3-4-8(9)16)6-12-15-10(18)13-14-11(15)19/h3-6,16H,2H2,1H3,(H,13,18)(H,14,19)/b12-6+
InChIKeyPKTQGGOHPWPEQW-WUXMJOGZSA-N
MW296.38 g/mol
LogP2.59
Rot. Bonds4

About 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (PubChem CID 135739802) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
PubChem CID135739802
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCCOc1cc(/C=N/n2c(=S)[nH][nH]c2=S)ccc1O
InChIInChI=1S/C11H12N4O2S2/c1-2-17-9-5-7(3-4-8(9)16)6-12-15-10(18)13-14-11(15)19/h3-6,16H,2H2,1H3,(H,13,18)(H,14,19)/b12-6+
InChIKeyPKTQGGOHPWPEQW-WUXMJOGZSA-N
XLogP2.59
TPSA78.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.59
H-Bond Donors ≤ 53
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'}

Analyze 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione 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)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
3-benzylsulfanyl-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135731476
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295245
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
6-(3-ethoxy-4-hydroxyphenyl)-3-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazin-4-one
CID 135772507
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135601190

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (CID 135739802) is 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is CCOc1cc(/C=N/n2c(=S)[nH][nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The InChIKey is PKTQGGOHPWPEQW-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-2-17-9-5-7(3-4-8(9)16)6-12-15-10(18)13-14-11(15)19/h3-6,16H,2H2,1H3,(H,13,18)(H,14,19)/b12-6+.
What are the key properties of 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione has a molecular weight of 296.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 135739802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).