Geometry & MOs

Info

ID:	86141
PubChem CID:	49882145
Reduced:	OS2N4C22H26 (1)
Stoich.:	AB2C4D22E26 (1)
Weight, g/mol:	412.139154
ΔH_f, kcal/mol:	29.66
Dipole, Da:	5.68
IP(EA), eV:	-8.85(-0.7)
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-phenylbutanamide

Drug info:

PubChemData

Smile

CCC1=CC=CC(=C1NC(=O)C(C)SC2=NN=C(N2C)CSC3=CC=CC=C3)C

DOS

IR

Vibrations