Geometry & MOs

Info

ID:	145092
PubChem CID:	53460383
Reduced:	N4C21H26 (1)
Stoich.:	A4B21C26 (1)
Weight, g/mol:	547.261711
ΔH_f, kcal/mol:	67.63
Dipole, Da:	5.09
IP(EA), eV:	-8.39(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazolidin-3-yl]sulfanyl]-N'-[(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C(CNN2)CNCCC3=CNC4=CC=CC=C43

DOS

IR

Vibrations