Geometry & MOs

Info

ID:	138408
PubChem CID:	52362303
Reduced:	O2N3C21H28 (1)
Stoich.:	A2B3C21D28 (1)
Weight, g/mol:	396.10046
ΔH_f, kcal/mol:	-42.14
Dipole, Da:	3.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.996880
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-3-nitrobenzamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)[C@@H](CNC(=O)N[C@@H]2CCC3=CC=CC=C23)C4=CC=CO4

DOS

IR

Vibrations