Geometry & MOs

Info

ID:	301509
PubChem CID:	123083661
Reduced:	ClOSN4C18H19 (1)
Stoich.:	ABCD4E18F19 (1)
Weight, g/mol:	413.144095
ΔH_f, kcal/mol:	69.85
Dipole, Da:	5.56
IP(EA), eV:	-8.81(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-[3-[(2-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=C(O2)C)SCC3=CC=CC=C3Cl

DOS

IR

Vibrations