Geometry & MOs

Info

ID:	86176
PubChem CID:	49882381
Reduced:	OS2N4C24H30 (1)
Stoich.:	AB2C4D24E30 (1)
Weight, g/mol:	390.154804
ΔH_f, kcal/mol:	26.17
Dipole, Da:	6.39
IP(EA), eV:	-9.08(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)CSC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations