Geometry & MOs

Info

ID:	242628
PubChem CID:	97857619
Reduced:	BrOSN4H9C11 (1)
Stoich.:	ABCD4E9F11 (1)
Weight, g/mol:	331.110296
ΔH_f, kcal/mol:	74.5
Dipole, Da:	5.06
IP(EA), eV:	-9.09(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-[(1R)-1-(1,3-benzoxazol-2-yl)ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide

Drug info:

PubChemData

Smile

C[S@](=O)C1=NN=CN1CC2=C(C=C(C=C2)C#N)Br

DOS

IR

Vibrations