Geometry & MOs

Info

ID:	55795
PubChem CID:	17396553
Reduced:	BrSN2O3H11C13 (1)
Stoich.:	ABC2D3E11F13 (1)
Weight, g/mol:	257.094646
ΔH_f, kcal/mol:	-63.21
Dipole, Da:	4.26
IP(EA), eV:	-9.46(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide

Drug info:

PubChemData

Smile

CC(=O)NC1=NC(=CS1)COC(=O)C2=CC(=CC=C2)Br

DOS

IR

Vibrations