Geometry & MOs

Info

ID:	135655
PubChem CID:	51911157
Reduced:	FOSN5C21H32 (1)
Stoich.:	ABCD5E21F32 (1)
Weight, g/mol:	440.188699
ΔH_f, kcal/mol:	-54.65
Dipole, Da:	3.84
IP(EA), eV:	-9.01(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-[4-butyl-5-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

Drug info:

PubChemData

Smile

CCCCN1C(=NN=C1SCC(=O)N[C@H](C)C2=CC=C(C=C2)F)[C@H](CC)N(C)C

DOS

IR

Vibrations