Geometry & MOs

Info

ID:	28609
PubChem CID:	828611
Reduced:	BrN3C17H20 (1)
Stoich.:	AB3C17D20 (1)
Weight, g/mol:	328.072703
ΔH_f, kcal/mol:	63.4
Dipole, Da:	2.29
IP(EA), eV:	-9.01(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=C(C=C2)Br)CC3=CC=NC=C3

DOS

IR

Vibrations