Geometry & MOs

Info

ID:	301750
PubChem CID:	123094444
Reduced:	SO3N5H25C26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	481.178376
ΔH_f, kcal/mol:	101.38
Dipole, Da:	11.64
IP(EA), eV:	-9.1(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-1-(2-hexoxyphenyl)-2-[[3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]imino]ethanone

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCCCC3=CC=CC=C3)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations