Geometry & MOs

Info

ID:	268405
PubChem CID:	103599272
Reduced:	FOS2N4C19H19 (1)
Stoich.:	ABC2D4E19F19 (1)
Weight, g/mol:	416.118608
ΔH_f, kcal/mol:	3.66
Dipole, Da:	4.57
IP(EA), eV:	-8.5(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)N1C(=NNC1=S)CNC(=O)C=CC2=CC=C(S2)C3=CC=C(C=C3)F

DOS

IR

Vibrations