Geometry & MOs

Info

ID:	301424
PubChem CID:	123080739
Reduced:	ClSN4C24H29 (1)
Stoich.:	ABC4D24E29 (1)
Weight, g/mol:	428.14376
ΔH_f, kcal/mol:	84.02
Dipole, Da:	6.87
IP(EA), eV:	-8.66(-0.84)
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-(3-ethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations