Geometry & MOs

Info

ID:	86258
PubChem CID:	49883578
Reduced:	S2N5O5C22H23 (1)
Stoich.:	A2B5C5D22E23 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-90.36
Dipole, Da:	7.46
IP(EA), eV:	-9.12(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)butanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=NC(=C(S2)C(=O)OCC=C)C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations