Geometry & MOs

Info

ID:	442756
PubChem CID:	135256100
Reduced:	O2N9C28H29 (1)
Stoich.:	A2B9C28D29 (1)
Weight, g/mol:	389.12005
ΔH_f, kcal/mol:	84.76
Dipole, Da:	10.13
IP(EA), eV:	-9.22(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(2,4-difluorophenyl)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)N5CCC(CC5)C(=O)O

DOS

IR

Vibrations