Geometry & MOs

Info

ID:	301710
PubChem CID:	123092451
Reduced:	ClSO2N4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	462.133732
ΔH_f, kcal/mol:	31.74
Dipole, Da:	4.92
IP(EA), eV:	-8.96(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-propyl-4-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=CC=C2)Cl)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations