Geometry & MOs

Info

ID:	335611
PubChem CID:	127254473
Reduced:	FNO5H26C35 (1)
Stoich.:	ABC5D26E35 (1)
Weight, g/mol:	450.19032
ΔH_f, kcal/mol:	-35.85
Dipole, Da:	6.69
IP(EA), eV:	-8.21(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2[C@@H](N3C(C24C(=O)C5=CC=CC=C5C4=O)C=CC6=CC=CC=C63)C(=O)C7=CC=C(C=C7)F)OC

DOS

IR

Vibrations