Geometry & MOs

Info

ID:	301760
PubChem CID:	123094711
Reduced:	SO4N5C22H25 (1)
Stoich.:	AB4C5D22E25 (1)
Weight, g/mol:	420.136845
ΔH_f, kcal/mol:	33.19
Dipole, Da:	5.89
IP(EA), eV:	-8.69(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-N-[(E)-(2-methylindol-3-ylidene)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CC)OC

DOS

IR

Vibrations