Geometry & MOs

Info

ID:	252149
PubChem CID:	103109437
Reduced:	BrClFO2N3H12C13 (1)
Stoich.:	ABCD2E3F12G13 (1)
Weight, g/mol:	313.038482
ΔH_f, kcal/mol:	-63.04
Dipole, Da:	2.74
IP(EA), eV:	-9.9(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2=C(C=CC(=C2)Br)F)CCl

DOS

IR

Vibrations