Geometry & MOs

Info

ID:	301447
PubChem CID:	123080809
Reduced:	ClOSN4C28H29 (1)
Stoich.:	ABCD4E28F29 (1)
Weight, g/mol:	498.12811
ΔH_f, kcal/mol:	82.04
Dipole, Da:	4.13
IP(EA), eV:	-8.78(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-1-[[[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]amino]methylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

CC(C)COC1=CC=CC=C1/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4

DOS

IR

Vibrations