Geometry & MOs

Info

ID:	301326
PubChem CID:	123080126
Reduced:	ClOSN4H17C21 (1)
Stoich.:	ABCD4E17F21 (1)
Weight, g/mol:	492.138675
ΔH_f, kcal/mol:	94.79
Dipole, Da:	4.26
IP(EA), eV:	-8.99(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methanimine

Drug info:

PubChemData

Smile

CC1=NN=C(N1N/C=C/2\C(=O)C=CC3=CC=CC=C32)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations