Geometry & MOs

Info

ID:	301632
PubChem CID:	123089248
Reduced:	ClSO2N5H20C21 (1)
Stoich.:	ABC2D5E20F21 (1)
Weight, g/mol:	501.139009
ΔH_f, kcal/mol:	78.07
Dipole, Da:	5.26
IP(EA), eV:	-9.03(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C/2\C=C(C(=O)C(=C2)Cl)OC)SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations