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

C14H9I2N5OS — CID 136764206

IUPAC4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESOc1c(I)cc(I)cc1/C=N\n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H9I2N5OS/c15-10-4-9(12(22)11(16)5-10)7-18-21-13(19-20-14(21)23)8-2-1-3-17-6-8/h1-7,22H,(H,20,23)/b18-7-
InChIKeyBWSOTVSUZPSCMK-WSVATBPTSA-N
MW549.14 g/mol
LogP3.80
Rot. Bonds3

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

4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 136764206) has the molecular formula C14H9I2N5OS and a molecular weight of 549.14 g/mol. Its IUPAC name is 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID136764206
Molecular FormulaC14H9I2N5OS
Molecular Weight549.14 g/mol
Exact Mass548.86
IUPAC Name4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESOc1c(I)cc(I)cc1/C=N\n1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C14H9I2N5OS/c15-10-4-9(12(22)11(16)5-10)7-18-21-13(19-20-14(21)23)8-2-1-3-17-6-8/h1-7,22H,(H,20,23)/b18-7-
InChIKeyBWSOTVSUZPSCMK-WSVATBPTSA-N
XLogP3.80
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.14
LogP ≤ 53.80
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'}

Analyze 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-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-[(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-(4-chlorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135676189
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136689727
3-(furan-2-yl)-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3430164
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-pyridin-3-yl-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425032
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5390412
4-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6860051
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 1317991
4-[(Z)-(3-methylphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5415923

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 136764206) is 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is Oc1c(I)cc(I)cc1/C=N\n1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is BWSOTVSUZPSCMK-WSVATBPTSA-N. The full InChI is InChI=1S/C14H9I2N5OS/c15-10-4-9(12(22)11(16)5-10)7-18-21-13(19-20-14(21)23)8-2-1-3-17-6-8/h1-7,22H,(H,20,23)/b18-7-.
What are the key properties of 4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 549.14 g/mol, XLogP of 3.80, 3 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-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136764206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).