Geometry & MOs

Info

ID:	301728
PubChem CID:	123093463
Reduced:	O2S2N4C19H20 (1)
Stoich.:	A2B2C4D19E20 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	37.31
Dipole, Da:	7.8
IP(EA), eV:	-9.11(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[5-ethyl-4-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(C=CS2)C)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations