Geometry & MOs

Info

ID:	85984
PubChem CID:	49880824
Reduced:	SN3O3C21H23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	459.139882
ΔH_f, kcal/mol:	-29.49
Dipole, Da:	4.37
IP(EA), eV:	-8.76(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)OCCSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations