Geometry & MOs

Info

ID:	164760
PubChem CID:	74449185
Reduced:	ClO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	279.127957
ΔH_f, kcal/mol:	10.93
Dipole, Da:	4.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.926091
Charge, e:	1

Chem-info

IUPAC name:

2-[(2,6-dimethylmorpholin-4-yl)methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-thione

Drug info:

PubChemData

Smile

CCC(COC)[NH2+]CC1=CN(N=C1C2=CC=CC=C2Cl)C3=CC=C(C=C3)OC

DOS

IR

Vibrations