Geometry & MOs

Info

ID:	86068
PubChem CID:	49881579
Reduced:	O3S3N5C26H31 (1)
Stoich.:	A3B3C5D26E31 (1)
Weight, g/mol:	458.100181
ΔH_f, kcal/mol:	-30.03
Dipole, Da:	15.69
IP(EA), eV:	-9.15(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

DOS

IR

Vibrations