Geometry & MOs

Info

ID:	301669
PubChem CID:	123091076
Reduced:	ClFSN4H14C17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	390.071738
ΔH_f, kcal/mol:	73.73
Dipole, Da:	6.36
IP(EA), eV:	-8.75(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC=CC=C2Cl)SCC3=CC(=CC=C3)F

DOS

IR

Vibrations