Geometry & MOs

Info

ID:	301773
PubChem CID:	123094743
Reduced:	SO2N6C23H24 (1)
Stoich.:	AB2C6D23E24 (1)
Weight, g/mol:	395.141596
ΔH_f, kcal/mol:	114.8
Dipole, Da:	9.79
IP(EA), eV:	-8.91(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(2-methylphenyl)-N-[3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(N(C3=CC=CC=C32)CC)C)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations