4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H12I2N4O2S — CID 136696035

IUPAC4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2cc(I)cc(I)c2O)c1
InChIInChI=1S/C16H12I2N4O2S/c1-24-12-4-2-3-9(6-12)15-20-21-16(25)22(15)19-8-10-5-11(17)7-13(18)14(10)23/h2-8,23H,1H3,(H,21,25)/b19-8-
InChIKeyFZOCFRAZUHSXPZ-UWVJOHFNSA-N
MW578.17 g/mol
LogP4.41
Rot. Bonds4

About 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136696035) has the molecular formula C16H12I2N4O2S and a molecular weight of 578.17 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136696035
Molecular FormulaC16H12I2N4O2S
Molecular Weight578.17 g/mol
Exact Mass577.88
IUPAC Name4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C\c2cc(I)cc(I)c2O)c1
InChIInChI=1S/C16H12I2N4O2S/c1-24-12-4-2-3-9(6-12)15-20-21-16(25)22(15)19-8-10-5-11(17)7-13(18)14(10)23/h2-8,23H,1H3,(H,21,25)/b19-8-
InChIKeyFZOCFRAZUHSXPZ-UWVJOHFNSA-N
XLogP4.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.17
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135630583
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136764206
3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3430164
3-(4-chlorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135676189
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425160
5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one
CID 141338384
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 136696035) is 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2/N=C\c2cc(I)cc(I)c2O)c1.
What is the InChIKey of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FZOCFRAZUHSXPZ-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H12I2N4O2S/c1-24-12-4-2-3-9(6-12)15-20-21-16(25)22(15)19-8-10-5-11(17)7-13(18)14(10)23/h2-8,23H,1H3,(H,21,25)/b19-8-.
What are the key properties of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 578.17 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136696035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).