Geometry & MOs

Info

ID:	67578
PubChem CID:	46506755
Reduced:	BrS2O3N4H21C26 (1)
Stoich.:	AB2C3D4E21F26 (1)
Weight, g/mol:	400.050923
ΔH_f, kcal/mol:	-7.68
Dipole, Da:	5.74
IP(EA), eV:	-9.1(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2C3=CC=CC=C3C4=NC(=NC=C4S2(=O)=O)SCC(=O)NC5=CC=C(C=C5)Br

DOS

IR

Vibrations