Geometry & MOs

Info

ID:	86077
PubChem CID:	49881689
Reduced:	OS2N4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	397.128255
ΔH_f, kcal/mol:	4.47
Dipole, Da:	5.75
IP(EA), eV:	-8.83(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)CSC2=NN=C(N2C)CSC3=CC=C(C=C3)C

DOS

IR

Vibrations