Geometry & MOs

Info

ID:	237477
PubChem CID:	92719328
Reduced:	SO3N6C21H22 (1)
Stoich.:	AB3C6D21E22 (1)
Weight, g/mol:	411.22704
ΔH_f, kcal/mol:	-10.08
Dipole, Da:	2.26
IP(EA), eV:	-9.3(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7R)-4-[2-(butylamino)-2-oxoethyl]-5-methyl-7-(4-methylphenyl)-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C2=NC=NN2[C@H]1C3=CC=CC=C3)CC(=O)NC4=NC=C(S4)C)C

DOS

IR

Vibrations