Geometry & MOs

Info

ID:	252390
PubChem CID:	103111033
Reduced:	N2C6H7 (2)
Stoich.:	A2B6C7 (2)
Weight, g/mol:	338.03784
ΔH_f, kcal/mol:	55.71
Dipole, Da:	6.29
IP(EA), eV:	-8.68(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-[(3-bromophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1N)CNC2=NC=NC=C2

DOS

IR

Vibrations