Geometry & MOs

Info

ID:	86490
PubChem CID:	49886098
Reduced:	ClO2S2N4C22H25 (1)
Stoich.:	AB2C2D4E22F25 (1)
Weight, g/mol:	484.160283
ΔH_f, kcal/mol:	-10.25
Dipole, Da:	8.69
IP(EA), eV:	-8.22(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoate

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1)OC)Cl)SC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations