Geometry & MOs

Info

ID:	86060
PubChem CID:	49881484
Reduced:	S2N5O5C27H33 (1)
Stoich.:	A2B5C5D27E33 (1)
Weight, g/mol:	442.149718
ΔH_f, kcal/mol:	-120.16
Dipole, Da:	8.99
IP(EA), eV:	-9.07(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations