Geometry & MOs

Info

ID:	39007
PubChem CID:	8138340
Reduced:	BrN3O3C14H14 (1)
Stoich.:	AB3C3D14E14 (1)
Weight, g/mol:	415.123359
ΔH_f, kcal/mol:	-52.72
Dipole, Da:	1.8
IP(EA), eV:	-9.15(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethyl-2-phenylacetamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NNC(=O)C1=CC=CN1)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations