Geometry & MOs

Info

ID:	301423
PubChem CID:	123080734
Reduced:	ClSO2N4C21H21 (1)
Stoich.:	ABC2D4E21F21 (1)
Weight, g/mol:	440.180146
ΔH_f, kcal/mol:	27.29
Dipole, Da:	5.08
IP(EA), eV:	-8.86(-1.52)
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-tert-butylphenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CC=C2C(=O)O)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations