Geometry & MOs

Info

ID:	446144
PubChem CID:	135272713
Reduced:	FN8H17C21 (1)
Stoich.:	AB8C17D21 (1)
Weight, g/mol:	385.201494
ΔH_f, kcal/mol:	130.78
Dipole, Da:	7.88
IP(EA), eV:	-9.35(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-ethylphenyl)-6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4F)C#N)N

DOS

IR

Vibrations