4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C18H18N4O4S — CID 135800470

IUPAC4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C/c2cc(OC)ccc2O)c1
InChIInChI=1S/C18H18N4O4S/c1-24-13-4-3-5-15(9-13)26-11-17-20-21-18(27)22(17)19-10-12-8-14(25-2)6-7-16(12)23/h3-10,23H,11H2,1-2H3,(H,21,27)/b19-10+
InChIKeyJSYIYESCIJACOJ-VXLYETTFSA-N
MW386.43 g/mol
LogP3.12
Rot. Bonds7

About 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135800470) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135800470
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(OCc2n[nH]c(=S)n2/N=C/c2cc(OC)ccc2O)c1
InChIInChI=1S/C18H18N4O4S/c1-24-13-4-3-5-15(9-13)26-11-17-20-21-18(27)22(17)19-10-12-8-14(25-2)6-7-16(12)23/h3-10,23H,11H2,1-2H3,(H,21,27)/b19-10+
InChIKeyJSYIYESCIJACOJ-VXLYETTFSA-N
XLogP3.12
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione 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-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135650998
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300437
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300666
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776674
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-quinoxalin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300857
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9023520
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300771
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 135800470) is 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1cccc(OCc2n[nH]c(=S)n2/N=C/c2cc(OC)ccc2O)c1.
What is the InChIKey of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JSYIYESCIJACOJ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-24-13-4-3-5-15(9-13)26-11-17-20-21-18(27)22(17)19-10-12-8-14(25-2)6-7-16(12)23/h3-10,23H,11H2,1-2H3,(H,21,27)/b19-10+.
What are the key properties of 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 386.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135800470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).