Geometry & MOs

Info

ID:	234602
PubChem CID:	92303148
Reduced:	O2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	418.200491
ΔH_f, kcal/mol:	8.05
Dipole, Da:	7.06
IP(EA), eV:	-8.88(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (7R)-7-(4-butoxyphenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCCCOC1=CC=C(C=C1)[C@@H]2C(=C(N=C3N2NC=N3)C)C(=O)N

DOS

IR

Vibrations