Geometry & MOs

Info

ID:	127475
PubChem CID:	51003413
Reduced:	N8C21H26 (1)
Stoich.:	A8B21C26 (1)
Weight, g/mol:	412.176007
ΔH_f, kcal/mol:	127.33
Dipole, Da:	5.48
IP(EA), eV:	-9.2(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CCCCCCC1=CN(N=N1)CCN2C3=NC=NC(=C3C(=N2)C4=CC=CC=C4)N

DOS

IR

Vibrations