Geometry & MOs

Info

ID:	37978
PubChem CID:	8026219
Reduced:	ClON4C20H21 (1)
Stoich.:	ABC4D20E21 (1)
Weight, g/mol:	382.146347
ΔH_f, kcal/mol:	42.76
Dipole, Da:	6.72
IP(EA), eV:	-8.55(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC2=NC(=C(C=C2C=C1)CN3CCN(CC3)C4=CC=CC=N4)Cl

DOS

IR

Vibrations