Geometry & MOs

Info

ID:	253417
PubChem CID:	103118321
Reduced:	SO2N4C12H16 (1)
Stoich.:	AB2C4D12E16 (1)
Weight, g/mol:	280.189926
ΔH_f, kcal/mol:	-7.89
Dipole, Da:	4.29
IP(EA), eV:	-9.29(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-(3-ethylcyclohexyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(N(N=N1)CCC2=CC=CS2)CCN

DOS

IR

Vibrations