Geometry & MOs

Info

ID:	200752
PubChem CID:	79438430
Reduced:	BrN3C16H22 (1)
Stoich.:	AB3C16D22 (1)
Weight, g/mol:	308.998429
ΔH_f, kcal/mol:	46.8
Dipole, Da:	5.38
IP(EA), eV:	-8.96(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,6-dichloro-5-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)pyrimidine

Drug info:

PubChemData

Smile

CC(C)NCC(CC1=CN(N=C1)C)C2=CC=C(C=C2)Br

DOS

IR

Vibrations