Geometry & MOs

Info

ID:	309357
PubChem CID:	126545627
Reduced:	NSO3C17H21 (1)
Stoich.:	ABC3D17E21 (1)
Weight, g/mol:	269.012267
ΔH_f, kcal/mol:	-92.18
Dipole, Da:	4.37
IP(EA), eV:	-8.31(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=S)N(C=C2)[C@H]3C[C@H]([C@H](O3)COC)OC

DOS

IR

Vibrations