Geometry & MOs

Info

ID:	301426
PubChem CID:	123080748
Reduced:	ClSN4C23H27 (1)
Stoich.:	ABC4D23E27 (1)
Weight, g/mol:	429.102624
ΔH_f, kcal/mol:	87.28
Dipole, Da:	6.54
IP(EA), eV:	-8.64(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)C(C)C)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations