Geometry & MOs

Info

ID:	237506
PubChem CID:	92719409
Reduced:	O3N5C24H31 (1)
Stoich.:	A3B5C24D31 (1)
Weight, g/mol:	437.24269
ΔH_f, kcal/mol:	-79.96
Dipole, Da:	2.28
IP(EA), eV:	-9.06(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(cyclohexylamino)-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=C(C=C3)C)CC(=O)NC4CCCCC4)C

DOS

IR

Vibrations