Geometry & MOs

Info

ID:	301699
PubChem CID:	123092261
Reduced:	SO2N5C21H23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	514.203862
ΔH_f, kcal/mol:	45.2
Dipole, Da:	9.14
IP(EA), eV:	-8.55(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations