Geometry & MOs

Info

ID:	43257
PubChem CID:	10320256
Reduced:	O4C11H17 (2)
Stoich.:	A4B11C17 (2)
Weight, g/mol:	427.16444
ΔH_f, kcal/mol:	-380.05
Dipole, Da:	4.15
IP(EA), eV:	-9.66(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

Drug info:

PubChemData

Smile

C[C@H]1C(=O)O[C@@H]/2[C@@]1([C@H]([C@H]3[C@@](CC[C@@H]([C@@]3([C@H](CC/C(=C2)/C)O)C)O)(C)O)OC(=O)C)O

DOS

IR

Vibrations