Geometry & MOs

Info

ID:	84857
PubChem CID:	49870353
Reduced:	O3N7H21C24 (1)
Stoich.:	A3B7C21D24 (1)
Weight, g/mol:	400.164774
ΔH_f, kcal/mol:	40.78
Dipole, Da:	6.82
IP(EA), eV:	-9.19(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[4-[(2S)-2-hydroxypropyl]-1,2,4-triazol-3-yl]phenyl]-4-pyridin-3-ylpyridine-2-carboxamide

Drug info:

PubChemData

Smile

COC(=O)NC1=C(C=CC=N1)C2=CC(=NC=C2)C(=O)NC3=CC=CC(=C3)C4=NN=CN4C5CC5

DOS

IR

Vibrations