Geometry & MOs

Info

ID:	68875
PubChem CID:	46510874
Reduced:	SO3N6C21H30 (1)
Stoich.:	AB3C6D21E30 (1)
Weight, g/mol:	437.128838
ΔH_f, kcal/mol:	-113.59
Dipole, Da:	4.97
IP(EA), eV:	-9.24(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

Drug info:

PubChemData

Smile

C1CC1C2=NN=C(N2CCC(=O)N)SCC(=O)NC(=O)NC34CC5CC(C3)CC(C5)C4

DOS

IR

Vibrations