Geometry & MOs

Info

ID:	301716
PubChem CID:	123092557
Reduced:	SO2N4C23H26 (1)
Stoich.:	AB2C4D23E26 (1)
Weight, g/mol:	466.203862
ΔH_f, kcal/mol:	23.46
Dipole, Da:	7.38
IP(EA), eV:	-8.65(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-butyl-4-[(Z)-(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=C(C=C2)CC)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations