Geometry & MOs

Info

ID:	56120
PubChem CID:	17416438
Reduced:	BrSN3O3H14C17 (1)
Stoich.:	ABC3D3E14F17 (1)
Weight, g/mol:	366.151433
ΔH_f, kcal/mol:	-18.63
Dipole, Da:	4.96
IP(EA), eV:	-9.27(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

Drug info:

PubChemData

Smile

CC1(C(C(=O)NC(=C1C#N)SCC2=CC3=C(C=C2Br)OCO3)C#N)C

DOS

IR

Vibrations