Geometry & MOs

Info

ID:	65287
PubChem CID:	29211906
Reduced:	ON3C21H32 (1)
Stoich.:	AB3C21D32 (1)
Weight, g/mol:	499.21543
ΔH_f, kcal/mol:	-13.3
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833143
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(dimethylamino)phenyl]-2-[[5-[2-(1,3-diphenylpropan-2-ylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC[N+]1=C(NC=C1)CN2CCC[C@](C2)(CCCC3=CC=CC=C3)CO

DOS

IR

Vibrations