Geometry & MOs

Info

ID:	296947
PubChem CID:	117602086
Reduced:	ClS2N3O5C25H28 (1)
Stoich.:	AB2C3D5E25F28 (1)
Weight, g/mol:	545.10362
ΔH_f, kcal/mol:	-134.07
Dipole, Da:	4.4
IP(EA), eV:	-9.3(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-iodo-5-(2-methylbutan-2-yl)-2-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxypyridin-2-yl]-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)N(C3=NC(=CC=C3)OC)S(=O)(=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations