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

C13H8I2N4O2S — CID 3430164

IUPAC3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(I)cc(I)cc1C=Nn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H8I2N4O2S/c14-8-4-7(11(20)9(15)5-8)6-16-19-12(17-18-13(19)22)10-2-1-3-21-10/h1-6,20H,(H,18,22)
InChIKeyGPJIJPNYYVBQKI-UHFFFAOYSA-N
MW538.11 g/mol
LogP4.00
Rot. Bonds3

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

3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3430164) has the molecular formula C13H8I2N4O2S and a molecular weight of 538.11 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID3430164
Molecular FormulaC13H8I2N4O2S
Molecular Weight538.11 g/mol
Exact Mass537.85
IUPAC Name3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(I)cc(I)cc1C=Nn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H8I2N4O2S/c14-8-4-7(11(20)9(15)5-8)6-16-19-12(17-18-13(19)22)10-2-1-3-21-10/h1-6,20H,(H,18,22)
InChIKeyGPJIJPNYYVBQKI-UHFFFAOYSA-N
XLogP4.00
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 54.00
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

3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
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-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136696035
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-(4-chlorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135676189
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136764206
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390452
4-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461523
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136736760
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3430164) is 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1c(I)cc(I)cc1C=Nn1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GPJIJPNYYVBQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2N4O2S/c14-8-4-7(11(20)9(15)5-8)6-16-19-12(17-18-13(19)22)10-2-1-3-21-10/h1-6,20H,(H,18,22).
What are the key properties of 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 538.11 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3430164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).