Geometry & MOs

Info

ID:	84793
PubChem CID:	49869943
Reduced:	F3N4O4H17C24 (1)
Stoich.:	A3B4C4D17E24 (1)
Weight, g/mol:	449.171256
ΔH_f, kcal/mol:	-174.09
Dipole, Da:	6.62
IP(EA), eV:	-8.76(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-cyclopropylimidazol-1-yl)-N-[3-(4-pyrimidin-5-yl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(CCN2C3=C1C=C(C=C3)C4=NOC(=N4)C5=CC(=CC(=C5)C#N)OC(F)(F)F)CC(=O)O

DOS

IR

Vibrations