Geometry & MOs

Info

ID:	361401
PubChem CID:	127303267
Reduced:	FON4C20H23 (1)
Stoich.:	ABC4D20E23 (1)
Weight, g/mol:	384.198383
ΔH_f, kcal/mol:	-4.46
Dipole, Da:	8.45
IP(EA), eV:	-9.62(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

Drug info:

PubChemData

Smile

C1CCC(C1)(C2=CC=CC=C2F)C(=O)N3CCN4C(=NN=C4C5CC5)C3

DOS

IR

Vibrations