Geometry & MOs

Info

ID:	301244
PubChem CID:	123071364
Reduced:	FSN5H20C21 (1)
Stoich.:	ABC5D20E21 (1)
Weight, g/mol:	372.105625
ΔH_f, kcal/mol:	83.22
Dipole, Da:	4.89
IP(EA), eV:	-8.56(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1C)/C=N\N3C(=NN=C3SCC4=CC=C(C=C4)F)C

DOS

IR

Vibrations