Geometry & MOs

Info

ID:	28628
PubChem CID:	828688
Reduced:	OCl2N4H12C15 (1)
Stoich.:	AB2C4D12E15 (1)
Weight, g/mol:	334.038816
ΔH_f, kcal/mol:	61.62
Dipole, Da:	3.2
IP(EA), eV:	-9.31(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,7S)-5-(3,4-dichlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

C1[C@H](NC2=NC=NN2[C@H]1C3=CC=CO3)C4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations