Geometry & MOs

Info

ID:	175440
PubChem CID:	75906455
Reduced:	SO2N4C19H24 (1)
Stoich.:	AB2C4D19E24 (1)
Weight, g/mol:	456.17506
ΔH_f, kcal/mol:	-53.95
Dipole, Da:	3.45
IP(EA), eV:	-8.73(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-chlorophenyl)-4-methylpentyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)C(CN2)C(=O)NCCNC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations