Geometry & MOs

Info

ID:	196928
PubChem CID:	78897846
Reduced:	ClN3O3C23H30 (1)
Stoich.:	AB3C3D23E30 (1)
Weight, g/mol:	385.091722
ΔH_f, kcal/mol:	-60.98
Dipole, Da:	3.78
IP(EA), eV:	-8.61(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Drug info:

PubChemData

Smile

CC1=CC=C(O1)CN(C2CC2)C(=O)CN3CCN(CC3)CCOC4=CC=CC=C4Cl

DOS

IR

Vibrations