Geometry & MOs

Info

ID:	195079
PubChem CID:	78631101
Reduced:	BrSN2O3C17H17 (1)
Stoich.:	ABC2D3E17F17 (1)
Weight, g/mol:	412.168145
ΔH_f, kcal/mol:	-2.69
Dipole, Da:	2.35
IP(EA), eV:	-8.99(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethanimidoyl-4-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)[N+](=O)[O-])N(C)C(=O)CSC2=CC=C(C=C2)Br

DOS

IR

Vibrations