Geometry & MOs

Info

ID:	86165
PubChem CID:	49882225
Reduced:	S2O4N5H23C27 (1)
Stoich.:	A2B4C5D23E27 (1)
Weight, g/mol:	459.125277
ΔH_f, kcal/mol:	-3.72
Dipole, Da:	6.24
IP(EA), eV:	-8.44(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=NC6=C(S5)C=C(C=C6)OC

DOS

IR

Vibrations