4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione

C12H9N5OS2 — CID 137249251

IUPAC4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ncn[nH]2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C12H9N5OS2/c18-10-9(6-13-11-14-7-15-16-11)20-12(19)17(10)8-4-2-1-3-5-8/h1-7,18H,(H,14,15,16)/b13-6+
InChIKeyCBWPXDAJFNAXEM-AWNIVKPZSA-N
MW303.37 g/mol
LogP2.84
Rot. Bonds3

About 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione

4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione (PubChem CID 137249251) has the molecular formula C12H9N5OS2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione
PubChem CID137249251
Molecular FormulaC12H9N5OS2
Molecular Weight303.37 g/mol
Exact Mass303.02
IUPAC Name4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ncn[nH]2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C12H9N5OS2/c18-10-9(6-13-11-14-7-15-16-11)20-12(19)17(10)8-4-2-1-3-5-8/h1-7,18H,(H,14,15,16)/b13-6+
InChIKeyCBWPXDAJFNAXEM-AWNIVKPZSA-N
XLogP2.84
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione (CID 137249251) is 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione is Oc1c(/C=N/c2ncn[nH]2)sc(=S)n1-c1ccccc1.
What is the InChIKey of 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione?
The InChIKey is CBWPXDAJFNAXEM-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H9N5OS2/c18-10-9(6-13-11-14-7-15-16-11)20-12(19)17(10)8-4-2-1-3-5-8/h1-7,18H,(H,14,15,16)/b13-6+.
What are the key properties of 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione?
4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione has a molecular weight of 303.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenyl-5-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137249251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).