5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C20H13N5OS2 — CID 137317303

IUPAC5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1c(-c2nc(=S)[nH][nH]2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C20H13N5OS2/c26-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)22-24-19(14)28-17(16)18-21-20(27)25-23-18/h1-10,26H,(H2,21,23,25,27)
InChIKeyTVWOACXRUIIWDI-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.18
Rot. Bonds3

About 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 137317303) has the molecular formula C20H13N5OS2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID137317303
Molecular FormulaC20H13N5OS2
Molecular Weight403.49 g/mol
Exact Mass403.06
IUPAC Name5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1c(-c2nc(=S)[nH][nH]2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C20H13N5OS2/c26-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)22-24-19(14)28-17(16)18-21-20(27)25-23-18/h1-10,26H,(H2,21,23,25,27)
InChIKeyTVWOACXRUIIWDI-UHFFFAOYSA-N
XLogP5.18
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 137317303) is 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione is Oc1c(-c2nc(=S)[nH][nH]2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is TVWOACXRUIIWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5OS2/c26-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)22-24-19(14)28-17(16)18-21-20(27)25-23-18/h1-10,26H,(H2,21,23,25,27).
What are the key properties of 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 403.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-3,4-diphenylthieno[2,3-c]pyridazin-6-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 137317303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).