Geometry & MOs

Info

ID:	301381
PubChem CID:	123080642
Reduced:	ClSO4N5C21H22 (1)
Stoich.:	ABC4D5E21F22 (1)
Weight, g/mol:	442.15941
ΔH_f, kcal/mol:	33.04
Dipole, Da:	4.13
IP(EA), eV:	-9.18(-2.2)
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-propan-2-yloxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C=C(C=C(C2=O)OC)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations