Geometry & MOs

Info

ID:	203401
PubChem CID:	79826619
Reduced:	SN6H12C14 (1)
Stoich.:	AB6C12D14 (1)
Weight, g/mol:	271.179696
ΔH_f, kcal/mol:	114.98
Dipole, Da:	6.13
IP(EA), eV:	-9.16(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidine

Drug info:

PubChemData

Smile

CC1=CC2=NN=C(N2C(=N1)C)C3=CC4=C(C=C3)N=C(S4)N

DOS

IR

Vibrations