Geometry & MOs

Info

ID:	86415
PubChem CID:	49885362
Reduced:	S2N4O5C26H30 (1)
Stoich.:	A2B4C5D26E30 (1)
Weight, g/mol:	440.151826
ΔH_f, kcal/mol:	-128.74
Dipole, Da:	3.64
IP(EA), eV:	-8.9(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)OC)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations