Geometry & MOs

Info

ID:	167018
PubChem CID:	74766347
Reduced:	N3O4C25H31 (1)
Stoich.:	A3B4C25D31 (1)
Weight, g/mol:	398.00482
ΔH_f, kcal/mol:	-67.59
Dipole, Da:	3.91
IP(EA), eV:	-7.9(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-4-bromo-6-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2-dihydro-1,2,4-triazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=C(/C(=C\2/C=CC(=CC2=O)OCCN3CCCCC3)/NN1)C4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations