Geometry & MOs

Info

ID:	403264
PubChem CID:	135059445
Reduced:	ClIO6C34H46 (1)
Stoich.:	ABC6D34E46 (1)
Weight, g/mol:	452.0484
ΔH_f, kcal/mol:	-302.39
Dipole, Da:	4.83
IP(EA), eV:	-9.75(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-(6-methoxynaphthalen-2-yl)-1-[2-(4-nitrophenyl)ethyl]triazole

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)OC)C1(CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C5=CC(=CC=C5)I)C)Cl

DOS

IR

Vibrations