Geometry & MOs

Info

ID:	166685
PubChem CID:	74723224
Reduced:	SO4N5H20C21 (1)
Stoich.:	AB4C5D20E21 (1)
Weight, g/mol:	480.170551
ΔH_f, kcal/mol:	-22.22
Dipole, Da:	2.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801488
Charge, e:	-1

Chem-info

IUPAC name:

3-[[2-[[5-(1-benzamido-2-methylpropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1C)SCC(=O)NC2=CC=C(C=C2)C(=O)[O-])NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations