Geometry & MOs

Info

ID:	73778
PubChem CID:	48420411
Reduced:	N5O5C15H17 (1)
Stoich.:	A5B5C15D17 (1)
Weight, g/mol:	409.138619
ΔH_f, kcal/mol:	-48.4
Dipole, Da:	6.63
IP(EA), eV:	-9.61(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl 2-[4-(dimethylamino)-3-nitrobenzoyl]benzoate

Drug info:

PubChemData

Smile

C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCCN3C=NC=N3

DOS

IR

Vibrations