Geometry & MOs

Info

ID:	237445
PubChem CID:	92719237
Reduced:	ClO3N5H22C23 (1)
Stoich.:	AB3C5D22E23 (1)
Weight, g/mol:	451.141117
ΔH_f, kcal/mol:	-29.12
Dipole, Da:	3.27
IP(EA), eV:	-9.3(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

DOS

IR

Vibrations