Geometry & MOs

Info

ID:	193456
PubChem CID:	78397506
Reduced:	NO5C21H28 (1)
Stoich.:	AB5C21D28 (1)
Weight, g/mol:	346.154209
ΔH_f, kcal/mol:	-135.59
Dipole, Da:	4.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753780
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OC2=COC3C(C2=O)CCC(C3C[NH+]4CCCC4)O

DOS

IR

Vibrations