Geometry & MOs

Info

ID:	301707
PubChem CID:	123092444
Reduced:	SN4O4C22H24 (1)
Stoich.:	AB4C4D22E24 (1)
Weight, g/mol:	381.125946
ΔH_f, kcal/mol:	-34.08
Dipole, Da:	4.12
IP(EA), eV:	-8.57(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-ethyl-4-[(Z)-pyridin-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations