Geometry & MOs

Info

ID:	126602
PubChem CID:	50969640
Reduced:	FO2N6C16H19 (1)
Stoich.:	AB2C6D16E19 (1)
Weight, g/mol:	362.185509
ΔH_f, kcal/mol:	-44.9
Dipole, Da:	2.62
IP(EA), eV:	-9.01(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[4-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperazin-1-yl]pyridin-3-yl]ethanone

Drug info:

PubChemData

Smile

C1COCCN1C2=NC(=NC=C2F)NCCNC(=O)C3=CN=CC=C3

DOS

IR

Vibrations