Geometry & MOs

Info

ID:	301631
PubChem CID:	123089209
Reduced:	OSN5C24H27 (1)
Stoich.:	ABC5D24E27 (1)
Weight, g/mol:	441.102624
ΔH_f, kcal/mol:	92.96
Dipole, Da:	4.52
IP(EA), eV:	-8.9(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[[(E)-(3-chloro-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC

DOS

IR

Vibrations