Geometry & MOs

Info

ID:	86229
PubChem CID:	49883171
Reduced:	S2O3N6H24C28 (1)
Stoich.:	A2B3C6D24E28 (1)
Weight, g/mol:	326.087118
ΔH_f, kcal/mol:	47.03
Dipole, Da:	14.81
IP(EA), eV:	-8.8(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamine

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)/C(=C/4\NC5=CC=CC=C5N4C)/C#N

DOS

IR

Vibrations