Geometry & MOs

Info

ID:	73857
PubChem CID:	48420768
Reduced:	ClO4N5H14C19 (1)
Stoich.:	AB4C5D14E19 (1)
Weight, g/mol:	405.077472
ΔH_f, kcal/mol:	20.51
Dipole, Da:	6.62
IP(EA), eV:	-9.92(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylacetate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(CN2C=NC=N2)OC(=O)C3=CNC4=C3C=CC(=C4)[N+](=O)[O-])Cl

DOS

IR

Vibrations