Geometry & MOs

Info

ID:	86115
PubChem CID:	49881985
Reduced:	S2N3O3C20H21 (1)
Stoich.:	A2B3C3D20E21 (1)
Weight, g/mol:	466.186104
ΔH_f, kcal/mol:	-2.18
Dipole, Da:	7.52
IP(EA), eV:	-8.91(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,6-diethylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(O1)CSC2=NN=C(N2CC=C)CSC3=CC=CC=C3

DOS

IR

Vibrations