Geometry & MOs

Info

ID:	73737
PubChem CID:	48420176
Reduced:	S2O3N4H14C16 (1)
Stoich.:	A2B3C4D14E16 (1)
Weight, g/mol:	308.057926
ΔH_f, kcal/mol:	-3.34
Dipole, Da:	2.91
IP(EA), eV:	-8.6(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl 5-methylsulfanyl-2-nitrobenzoate

Drug info:

PubChemData

Smile

CC1=NC2=C(S1)C=C(C3=C2SC=C3)OCC(=O)OCCN4C=NC=N4

DOS

IR

Vibrations