Geometry & MOs

Info

ID:	55517
PubChem CID:	17395493
Reduced:	SN3O3C19H21 (1)
Stoich.:	AB3C3D19E21 (1)
Weight, g/mol:	369.071802
ΔH_f, kcal/mol:	-72.47
Dipole, Da:	6.52
IP(EA), eV:	-8.9(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

Drug info:

PubChemData

Smile

C1CN(CCC1N2C3=CC=CC=C3NC2=O)S(=O)(=O)CC4=CC=CC=C4

DOS

IR

Vibrations