Geometry & MOs

Info

ID:	268403
PubChem CID:	103599267
Reduced:	OSN7C23H23 (1)
Stoich.:	ABC7D23E23 (1)
Weight, g/mol:	444.149908
ΔH_f, kcal/mol:	111.82
Dipole, Da:	5.04
IP(EA), eV:	-8.51(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-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=CN(N=C2C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations