Geometry & MOs

Info

ID:	79572
PubChem CID:	49829542
Reduced:	BrO3N4H15C19 (1)
Stoich.:	AB3C4D15E19 (1)
Weight, g/mol:	447.172896
ΔH_f, kcal/mol:	-4.33
Dipole, Da:	4.68
IP(EA), eV:	-9.05(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(N1C)C#N)C=C(C#N)C(=O)OCC(=O)NC2=CC=C(C=C2)Br

DOS

IR

Vibrations