Geometry & MOs

Info

ID:	301737
PubChem CID:	123093782
Reduced:	ClSO2N4C21H21 (1)
Stoich.:	ABC2D4E21F21 (1)
Weight, g/mol:	510.230077
ΔH_f, kcal/mol:	28.58
Dipole, Da:	7.33
IP(EA), eV:	-9.22(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[5-butyl-4-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=CC=C2)Cl)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations