Geometry & MOs

Info

ID:	132989
PubChem CID:	51458880
Reduced:	S2O3N6C20H30 (1)
Stoich.:	A2B3C6D20E30 (1)
Weight, g/mol:	458.07422
ΔH_f, kcal/mol:	-42.33
Dipole, Da:	5.39
IP(EA), eV:	-9.06(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-5-(4-bromophenyl)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

CC[C@]1(CC2=C(CO1)SC3=C2C4NCNN4C5=NN=C(N35)SCC(OCC)OCC)C

DOS

IR

Vibrations