Geometry & MOs

Info

ID:	442742
PubChem CID:	135256021
Reduced:	FN8H21C23 (1)
Stoich.:	AB8C21D23 (1)
Weight, g/mol:	496.20837
ΔH_f, kcal/mol:	120.28
Dipole, Da:	8.59
IP(EA), eV:	-9.35(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]piperazin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4F)C#N)N

DOS

IR

Vibrations