Geometry & MOs

Info

ID:	312973
PubChem CID:	126610585
Reduced:	BrOSN3H16C21 (1)
Stoich.:	ABCD3E16F21 (1)
Weight, g/mol:	418.109962
ΔH_f, kcal/mol:	77.68
Dipole, Da:	5.54
IP(EA), eV:	-8.9(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-(6-methylnaphthalen-2-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC(=C2)C3=CC4=CC=CC=C4C=C3)Br

DOS

IR

Vibrations