Geometry & MOs

Info

ID:	427620
PubChem CID:	135160728
Reduced:	F2O3N6C27H32 (1)
Stoich.:	A2B3C6D27E32 (1)
Weight, g/mol:	210.07529
ΔH_f, kcal/mol:	-87.72
Dipole, Da:	3.91
IP(EA), eV:	-8.7(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(1-formylazetidin-3-yl)-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)CCOCCN(C1=NC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=C(C(=CC(=C4F)OC)OC)F

DOS

IR

Vibrations