Geometry & MOs

Info

ID:	288001
PubChem CID:	104306619
Reduced:	BrNS2O3C14H16 (1)
Stoich.:	ABC2D3E14F16 (1)
Weight, g/mol:	288.158626
ΔH_f, kcal/mol:	-83.44
Dipole, Da:	4.54
IP(EA), eV:	-9.2(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(3-hydroxypropyl)phenyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)Br)S(=O)(=O)NC2=CC=CC(=C2)CCCO

DOS

IR

Vibrations