Geometry & MOs

Info

ID:	252443
PubChem CID:	103111445
Reduced:	BrON5C12H16 (1)
Stoich.:	ABC5D12E16 (1)
Weight, g/mol:	258.115047
ΔH_f, kcal/mol:	27.0
Dipole, Da:	5.94
IP(EA), eV:	-9.02(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NC1=NN2C=CC=C(C2=N1)Br

DOS

IR

Vibrations