Geometry & MOs

Info

ID:	322295
PubChem CID:	126669627
Reduced:	IN2O3C14H17 (1)
Stoich.:	AB2C3D14E17 (1)
Weight, g/mol:	390.193487
ΔH_f, kcal/mol:	-88.8
Dipole, Da:	2.77
IP(EA), eV:	-8.82(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)I

DOS

IR

Vibrations