Geometry & MOs

Info

ID:	301662
PubChem CID:	123090281
Reduced:	SCl2N5H21C22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	448.089138
ΔH_f, kcal/mol:	124.65
Dipole, Da:	1.76
IP(EA), eV:	-9.25(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C/2\C(=NC3=CC=CC=C32)C)SCC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations