Geometry & MOs

Info

ID:	85995
PubChem CID:	49880880
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-31.54
Dipole, Da:	3.96
IP(EA), eV:	-8.6(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethylphenyl)-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=C(C=C1)OCCCSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations