1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione

C12H15N3S — CID 71770457

IUPAC1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
SMILESS=C1NC(c2ccccc2)N2CCCCN12
InChIInChI=1S/C12H15N3S/c16-12-13-11(10-6-2-1-3-7-10)14-8-4-5-9-15(12)14/h1-3,6-7,11H,4-5,8-9H2,(H,13,16)
InChIKeyZEFDFKLSLOSNFW-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.89
Rot. Bonds1

About 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione

1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione (PubChem CID 71770457) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione.

Molecular Properties

Compound Name1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
PubChem CID71770457
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
SMILESS=C1NC(c2ccccc2)N2CCCCN12
InChIInChI=1S/C12H15N3S/c16-12-13-11(10-6-2-1-3-7-10)14-8-4-5-9-15(12)14/h1-3,6-7,11H,4-5,8-9H2,(H,13,16)
InChIKeyZEFDFKLSLOSNFW-UHFFFAOYSA-N
XLogP1.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The IUPAC name of 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione (CID 71770457) is 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione.
What is the SMILES notation for 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The canonical SMILES for 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione is S=C1NC(c2ccccc2)N2CCCCN12.
What is the InChIKey of 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The InChIKey is ZEFDFKLSLOSNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c16-12-13-11(10-6-2-1-3-7-10)14-8-4-5-9-15(12)14/h1-3,6-7,11H,4-5,8-9H2,(H,13,16).
What are the key properties of 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione has a molecular weight of 233.34 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione is sourced from PubChem (CID 71770457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).