Geometry & MOs

Info

ID:	301722
PubChem CID:	123093078
Reduced:	ClSO3N4C27H33 (1)
Stoich.:	ABC3D4E27F33 (1)
Weight, g/mol:	486.172562
ΔH_f, kcal/mol:	-37.54
Dipole, Da:	6.72
IP(EA), eV:	-8.86(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCCCCOC1=CC(=C(C=C1)/C=N\N2C=NN=C2SCC3=CC=C(C=C3)C(=O)OC)Cl

DOS

IR

Vibrations