Geometry & MOs

Info

ID:	133207
PubChem CID:	51493445
Reduced:	OS2N5C20H24 (1)
Stoich.:	AB2C5D20E24 (1)
Weight, g/mol:	428.248407
ΔH_f, kcal/mol:	78.7
Dipole, Da:	9.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853876
Charge, e:	1

Chem-info

IUPAC name:

N-cyclooctyl-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NCC4=CC=CS4

DOS

IR

Vibrations