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

C12H14N4O2S — CID 71770579

IUPAC1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
SMILESO=[N+]([O-])c1ccc(C2NC(=S)N3CCCCN23)cc1
InChIInChI=1S/C12H14N4O2S/c17-16(18)10-5-3-9(4-6-10)11-13-12(19)15-8-2-1-7-14(11)15/h3-6,11H,1-2,7-8H2,(H,13,19)
InChIKeyZOAUPMWEKFNSLB-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.79
Rot. Bonds2

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

1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione (PubChem CID 71770579) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
PubChem CID71770579
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
SMILESO=[N+]([O-])c1ccc(C2NC(=S)N3CCCCN23)cc1
InChIInChI=1S/C12H14N4O2S/c17-16(18)10-5-3-9(4-6-10)11-13-12(19)15-8-2-1-7-14(11)15/h3-6,11H,1-2,7-8H2,(H,13,19)
InChIKeyZOAUPMWEKFNSLB-UHFFFAOYSA-N
XLogP1.79
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The IUPAC name of 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione (CID 71770579) is 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione.
What is the SMILES notation for 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The canonical SMILES for 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione is O=[N+]([O-])c1ccc(C2NC(=S)N3CCCCN23)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The InChIKey is ZOAUPMWEKFNSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-16(18)10-5-3-9(4-6-10)11-13-12(19)15-8-2-1-7-14(11)15/h3-6,11H,1-2,7-8H2,(H,13,19).
What are the key properties of 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione has a molecular weight of 278.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione is sourced from PubChem (CID 71770579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).