Geometry & MOs

Info

ID:	287779
PubChem CID:	104294367
Reduced:	BrN3O3H8C10 (1)
Stoich.:	AB3C3D8E10 (1)
Weight, g/mol:	276.12224
ΔH_f, kcal/mol:	36.66
Dipole, Da:	2.77
IP(EA), eV:	-9.66(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3-methyl-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=NO2)N)Br

DOS

IR

Vibrations