Geometry & MOs

Info

ID:	86076
PubChem CID:	49881680
Reduced:	ClS2O3N4C22H23 (1)
Stoich.:	AB2C3D4E22F23 (1)
Weight, g/mol:	390.154804
ΔH_f, kcal/mol:	-8.82
Dipole, Da:	9.12
IP(EA), eV:	-8.4(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1NC(=O)CSC2=NN=C(N2CC=C)CSC3=CC=CC=C3)OC)Cl

DOS

IR

Vibrations