Geometry & MOs

Info

ID:	441723
PubChem CID:	135242012
Reduced:	FO2N7C22H22 (1)
Stoich.:	AB2C7D22E22 (1)
Weight, g/mol:	368.149793
ΔH_f, kcal/mol:	11.61
Dipole, Da:	8.27
IP(EA), eV:	-8.91(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(3-methylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=C(C(=CC=C4)F)OC)N)O

DOS

IR

Vibrations