Geometry & MOs

Info

ID:	86071
PubChem CID:	49881630
Reduced:	SN2O2C10H10 (2)
Stoich.:	AB2C2D10E10 (2)
Weight, g/mol:	442.149718
ΔH_f, kcal/mol:	1.47
Dipole, Da:	8.17
IP(EA), eV:	-8.81(-1.4)
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]-N-(4-methoxyphenyl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2C)SCC3=CC(=CC4=C3OCOC4)[N+](=O)[O-]

DOS

IR

Vibrations