Geometry & MOs

Info

ID:	301513
PubChem CID:	123083989
Reduced:	ClOSN4H21C23 (1)
Stoich.:	ABCD4E21F23 (1)
Weight, g/mol:	452.089617
ΔH_f, kcal/mol:	102.47
Dipole, Da:	6.37
IP(EA), eV:	-8.88(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine

Drug info:

PubChemData

Smile

CC1=CC=C(O1)/C=N\N2C(=NN=C2SCC3=CC=CC=C3Cl)CCC4=CC=CC=C4

DOS

IR

Vibrations