Geometry & MOs

Info

ID:	86100
PubChem CID:	49881836
Reduced:	O2S2N4H22C23 (1)
Stoich.:	A2B2C4D22E23 (1)
Weight, g/mol:	446.100181
ΔH_f, kcal/mol:	48.06
Dipole, Da:	6.25
IP(EA), eV:	-8.92(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC=CO1)SC2=NN=C(N2C3=CC=CC=C3)CSC4=CC=CC=C4

DOS

IR

Vibrations