Geometry & MOs

Info

ID:	63025
PubChem CID:	26738103
Reduced:	N3O4H17C23 (1)
Stoich.:	A3B4C17D23 (1)
Weight, g/mol:	496.144823
ΔH_f, kcal/mol:	-31.96
Dipole, Da:	4.29
IP(EA), eV:	-8.71(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoyl]-1H-indole-3-carbohydrazide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)C(=O)NNC(=O)COC3=CC4=C(C=C3)OC5=CC=CC=C54

DOS

IR

Vibrations