Geometry & MOs

Info

ID:	192549
PubChem CID:	78284902
Reduced:	ClN3O5H15C19 (1)
Stoich.:	AB3C5D15E19 (1)
Weight, g/mol:	373.076409
ΔH_f, kcal/mol:	-111.49
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769484
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloropyridin-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CNC(=O)COC(=O)C[N+]2=NC(=O)C3=CC=CC=C3C2=O)Cl

DOS

IR

Vibrations