Geometry & MOs

Info

ID:	352793
PubChem CID:	127283882
Reduced:	ON6C17H20 (1)
Stoich.:	AB6C17D20 (1)
Weight, g/mol:	370.132428
ΔH_f, kcal/mol:	89.97
Dipole, Da:	4.83
IP(EA), eV:	-9.48(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methyl-12-[[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NOC(=N2)CN3CCCC(C3)N4C=NC=N4

DOS

IR

Vibrations