Geometry & MOs

Info

ID:	442591
PubChem CID:	135253187
Reduced:	ClON3C18H18 (1)
Stoich.:	ABC3D18E18 (1)
Weight, g/mol:	434.086971
ΔH_f, kcal/mol:	2.99
Dipole, Da:	5.35
IP(EA), eV:	-8.49(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-3-methyl-1-(2H-triazol-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-5-carboxamide

Drug info:

PubChemData

Smile

CCC1=CN(C2=NC=C(C(=C12)Cl)C(=O)NC3=CC=C(C=C3)C)C

DOS

IR

Vibrations