Geometry & MOs

Info

ID:	237493
PubChem CID:	92719360
Reduced:	ClO3N5C25H26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	445.21139
ΔH_f, kcal/mol:	-47.58
Dipole, Da:	3.99
IP(EA), eV:	-9.04(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-5-methyl-4-[2-(3-methylanilino)-2-oxoethyl]-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)NC4=C(C=CC(=C4)Cl)C)C

DOS

IR

Vibrations