Geometry & MOs

Info

ID:	301727
PubChem CID:	123093420
Reduced:	BrSO2N4H17C19 (1)
Stoich.:	ABC2D4E17F19 (1)
Weight, g/mol:	400.102768
ΔH_f, kcal/mol:	49.41
Dipole, Da:	4.26
IP(EA), eV:	-8.98(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC(=CC=C2)Br)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations