Geometry & MOs

Info

ID:	217011
PubChem CID:	85087116
Reduced:	NSO3C5H8 (2)
Stoich.:	ABC3D5E8 (2)
Weight, g/mol:	324.169859
ΔH_f, kcal/mol:	-221.16
Dipole, Da:	8.77
IP(EA), eV:	-9.58(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclohexyl-4-(4-methylanilino)-7aH-triazolo[4,5-d]pyridazin-7-one

Drug info:

PubChemData

Smile

CCS(=O)(=O)NC1C2N(C1=O)C(C(S2=O)(C)C)C(=O)O

DOS

IR

Vibrations