Geometry & MOs

Info

ID:	424528
PubChem CID:	135123015
Reduced:	SF3N4O5C30H37 (1)
Stoich.:	AB3C4D5E30F37 (1)
Weight, g/mol:	169.085127
ΔH_f, kcal/mol:	-307.25
Dipole, Da:	9.83
IP(EA), eV:	-9.33(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propyl 5-methyl-1H-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

CCCN1C=C(N=N1)COC(C2=CC(=C(C=C2)C)CN3C[C@@H](CC4=C(S3(=O)=O)C=C(C=C4)C(F)(F)F)C)C(C)(C)C(=O)O

DOS

IR

Vibrations