Geometry & MOs

Info

ID:	122256
PubChem CID:	50800114
Reduced:	ClN2S2O4H15C16 (1)
Stoich.:	AB2C2D4E15F16 (1)
Weight, g/mol:	353.104338
ΔH_f, kcal/mol:	-120.35
Dipole, Da:	6.04
IP(EA), eV:	-8.61(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-chlorophenyl)methyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)NS(=O)(=O)C3=C(C=CC(=C3)Cl)OC)SC1=O

DOS

IR

Vibrations