Geometry & MOs

Info

ID:	173509
PubChem CID:	75647197
Reduced:	IN2O2H4C8 (1)
Stoich.:	AB2C2D4E8 (1)
Weight, g/mol:	374.115459
ΔH_f, kcal/mol:	28.24
Dipole, Da:	5.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.099488
Charge, e:	0

Chem-info

IUPAC name:

5-(4-fluorophenyl)-7-(3-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

C1=CC2=C(C(C(=O)N=C2N=C1)I)[O-]

DOS

IR

Vibrations