Geometry & MOs

Info

ID:	301436
PubChem CID:	123080767
Reduced:	ClSO3N4C23H27 (1)
Stoich.:	ABC3D4E23F27 (1)
Weight, g/mol:	385.112795
ΔH_f, kcal/mol:	-4.98
Dipole, Da:	3.86
IP(EA), eV:	-8.43(-0.86)
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-pyridin-4-ylmethanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations