Geometry & MOs

Info

ID:	86158
PubChem CID:	49882207
Reduced:	S2O3N4H18C19 (1)
Stoich.:	A2B3C4D18E19 (1)
Weight, g/mol:	412.139154
ΔH_f, kcal/mol:	57.76
Dipole, Da:	6.54
IP(EA), eV:	-9.16(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CSC3=CC=CC=C3

DOS

IR

Vibrations