Geometry & MOs

Info

ID:	342955
PubChem CID:	127266118
Reduced:	N3O4C16H27 (1)
Stoich.:	A3B4C16D27 (1)
Weight, g/mol:	316.135782
ΔH_f, kcal/mol:	-189.5
Dipole, Da:	5.87
IP(EA), eV:	-9.61(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenylsulfanyl-1-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CCCC#N)C(=O)N1CCCOCC1

DOS

IR

Vibrations