Geometry & MOs

Info

ID:	86066
PubChem CID:	49881565
Reduced:	S2N4C17H18 (1)
Stoich.:	A2B4C17D18 (1)
Weight, g/mol:	399.107519
ΔH_f, kcal/mol:	107.38
Dipole, Da:	6.22
IP(EA), eV:	-8.76(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=NN=C2SCCN)CSC3=CC=CC=C3

DOS

IR

Vibrations