Geometry & MOs

Info

ID:	426586
PubChem CID:	135150852
Reduced:	SBr2O3N4C13H14 (1)
Stoich.:	AB2C3D4E13F14 (1)
Weight, g/mol:	397.097538
ΔH_f, kcal/mol:	-50.79
Dipole, Da:	4.96
IP(EA), eV:	-9.17(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3-chloro-5-methylphenyl)sulfonyl-3,3-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=NC(=C(N1C2=CSC(=N2)N3CCOCC3)Br)Br

DOS

IR

Vibrations