Geometry & MOs

Info

ID:	180131
PubChem CID:	76582848
Reduced:	SO3N4H22C24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	442.132717
ΔH_f, kcal/mol:	-27.18
Dipole, Da:	5.59
IP(EA), eV:	-8.25(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-chlorophenyl)-1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)NC3=NC(=CS3)C4=CC5=C(C=C4)C=CN5

DOS

IR

Vibrations