Geometry & MOs

Info

ID:	446168
PubChem CID:	135272867
Reduced:	N9C27H29 (1)
Stoich.:	A9B27C29 (1)
Weight, g/mol:	394.051591
ΔH_f, kcal/mol:	166.57
Dipole, Da:	7.74
IP(EA), eV:	-8.9(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC[C@H](C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N)N5CCCCC5

DOS

IR

Vibrations