Geometry & MOs

Info

ID:	86058
PubChem CID:	49881438
Reduced:	ClS2O3N5H20C26 (1)
Stoich.:	AB2C3D5E20F26 (1)
Weight, g/mol:	513.94967
ΔH_f, kcal/mol:	31.21
Dipole, Da:	4.16
IP(EA), eV:	-8.74(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine;dibromide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=NC6=C(S5)C=C(C=C6)Cl

DOS

IR

Vibrations