Geometry & MOs

Info

ID:	172331
PubChem CID:	75497052
Reduced:	O2N5C14H17 (1)
Stoich.:	A2B5C14D17 (1)
Weight, g/mol:	331.00687
ΔH_f, kcal/mol:	6.88
Dipole, Da:	6.34
IP(EA), eV:	-9.2(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CN1CCOC(C1)C(=O)NC2=NN=CN2C3=CC=CC=C3

DOS

IR

Vibrations