Geometry & MOs

Info

ID:	301614
PubChem CID:	123087905
Reduced:	SN5C31H31 (1)
Stoich.:	AB5C31D31 (1)
Weight, g/mol:	514.240248
ΔH_f, kcal/mol:	159.97
Dipole, Da:	8.81
IP(EA), eV:	-8.44(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-1-(2-hexoxyphenyl)-2-[[3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]imino]ethanone

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)N(CC)CC3=CC=CC=C3)SCC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations