Geometry & MOs

Info

ID:	301704
PubChem CID:	123092436
Reduced:	SO2N5C24H25 (1)
Stoich.:	AB2C5D24E25 (1)
Weight, g/mol:	461.188546
ΔH_f, kcal/mol:	45.2
Dipole, Da:	7.78
IP(EA), eV:	-8.62(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[5-ethyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(N(C3=CC=CC=C32)C)C)SCC4=CC(=CC=C4)C(=O)OC

DOS

IR

Vibrations