Geometry & MOs

Info

ID:	69171
PubChem CID:	46530284
Reduced:	SO3N5C22H29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	410.11611
ΔH_f, kcal/mol:	-89.6
Dipole, Da:	4.14
IP(EA), eV:	-9.1(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)SC4=NN=C(N4CCC(=O)N)C5=CC=CO5

DOS

IR

Vibrations