Geometry & MOs

Info

ID:	38015
PubChem CID:	8026405
Reduced:	ClN3O3C22H22 (1)
Stoich.:	AB3C3D22E22 (1)
Weight, g/mol:	400.135782
ΔH_f, kcal/mol:	-21.65
Dipole, Da:	3.49
IP(EA), eV:	-8.87(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1,5-diphenyl-1,2,4-triazol-3-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OCCC(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4CC4

DOS

IR

Vibrations