Geometry & MOs

Info

ID:	86110
PubChem CID:	49881917
Reduced:	OS2N3C23H27 (1)
Stoich.:	AB2C3D23E27 (1)
Weight, g/mol:	454.149718
ΔH_f, kcal/mol:	53.67
Dipole, Da:	7.97
IP(EA), eV:	-8.59(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCCSC2=NN=C(N2CC=C)CSC3=CC=C(C=C3)C

DOS

IR

Vibrations