Geometry & MOs

Info

ID:	32423
PubChem CID:	7814576
Reduced:	SO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	413.140927
ΔH_f, kcal/mol:	2.16
Dipole, Da:	5.59
IP(EA), eV:	-8.9(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC(=O)CSC1=NN=C(N1CC2=CC=CO2)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations