Geometry & MOs

Info

ID:	349861
PubChem CID:	127276253
Reduced:	N3O3C22H31 (1)
Stoich.:	A3B3C22D31 (1)
Weight, g/mol:	351.209282
ΔH_f, kcal/mol:	-128.13
Dipole, Da:	4.89
IP(EA), eV:	-8.66(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

C1CCN(CC1)CC2CCCN2C(=O)C3=CC(=CC=C3)NC(=O)C4CCCO4

DOS

IR

Vibrations