Geometry & MOs

Info

ID:	177838
PubChem CID:	76240161
Reduced:	OCl2N5H17C18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	419.141596
ΔH_f, kcal/mol:	57.05
Dipole, Da:	7.07
IP(EA), eV:	-8.86(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)NC(=O)C=CC2=C(N(N=C2C)C)Cl)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations