Geometry & MOs

Info

ID:	86097
PubChem CID:	49881828
Reduced:	OS2N3C21H25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	412.139154
ΔH_f, kcal/mol:	42.08
Dipole, Da:	6.79
IP(EA), eV:	-8.66(-0.61)
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]-N-(4-methylphenyl)propanamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCCSC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations