Geometry & MOs

Info

ID:	344653
PubChem CID:	127268241
Reduced:	ON5C20H29 (1)
Stoich.:	AB5C20D29 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-19.38
Dipole, Da:	2.53
IP(EA), eV:	-8.75(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone

Drug info:

PubChemData

Smile

C1CN(CCN1CC(=O)NC23CC4CC(C2)CC(C4)C3)C5=NN=CC=C5

DOS

IR

Vibrations