Geometry & MOs

Info

ID:	166684
PubChem CID:	74723223
Reduced:	SN3O5C16H20 (1)
Stoich.:	AB3C5D16E20 (1)
Weight, g/mol:	438.1236
ΔH_f, kcal/mol:	-103.27
Dipole, Da:	7.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773302
Charge, e:	-1

Chem-info

IUPAC name:

4-[[2-[[5-(1-benzamidoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)CCN(CC2=CC=NC=C2)C(=O)C=CC(=O)[O-]

DOS

IR

Vibrations