Geometry & MOs

Info

ID:	301738
PubChem CID:	123093828
Reduced:	SN4O4C27H34 (1)
Stoich.:	AB4C4D27E34 (1)
Weight, g/mol:	500.16489
ΔH_f, kcal/mol:	-64.98
Dipole, Da:	8.19
IP(EA), eV:	-8.68(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations