Geometry & MOs

Info

ID:	165734
PubChem CID:	74588985
Reduced:	SN3O4C19H22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	299.114415
ΔH_f, kcal/mol:	-100.37
Dipole, Da:	6.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752491
Charge, e:	-1

Chem-info

IUPAC name:

7-(2-propan-2-yloxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=[NH+]CCC2)OC3=CC=CC=C3

DOS

IR

Vibrations