Geometry & MOs

Info

ID:	56498
PubChem CID:	17435958
Reduced:	OS2N5H17C19 (1)
Stoich.:	AB2C5D17E19 (1)
Weight, g/mol:	444.02556
ΔH_f, kcal/mol:	112.32
Dipole, Da:	1.32
IP(EA), eV:	-8.5(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromo-4-methoxyphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C=C2CSC3=NN=C(S3)N)C4=CC=CC=C4

DOS

IR

Vibrations