Geometry & MOs

Info

ID:	85955
PubChem CID:	49880627
Reduced:	SO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	445.109627
ΔH_f, kcal/mol:	52.1
Dipole, Da:	5.61
IP(EA), eV:	-8.89(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC4=CC=CC=C4C#N

DOS

IR

Vibrations