Geometry & MOs

Info

ID:	252155
PubChem CID:	103109455
Reduced:	ClO3N5C11H14 (1)
Stoich.:	AB3C5D11E14 (1)
Weight, g/mol:	316.130218
ΔH_f, kcal/mol:	-22.35
Dipole, Da:	2.94
IP(EA), eV:	-10.81(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=NOC(=N1)CN2C(=C(N=N2)C(=O)OCC)CCl

DOS

IR

Vibrations