Geometry & MOs

Info

ID:	253477
PubChem CID:	103118693
Reduced:	BrN5C14H14 (1)
Stoich.:	AB5C14D14 (1)
Weight, g/mol:	272.148455
ΔH_f, kcal/mol:	111.8
Dipole, Da:	2.45
IP(EA), eV:	-8.63(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=CC(=N1)C2=NN(C(=C2C3=CC=C(C=C3)Br)N)C

DOS

IR

Vibrations