Geometry & MOs

Info

ID:	57620
PubChem CID:	22426298
Reduced:	ClN3O3H16C18 (1)
Stoich.:	AB3C3D16E18 (1)
Weight, g/mol:	502.063317
ΔH_f, kcal/mol:	-66.68
Dipole, Da:	6.7
IP(EA), eV:	-8.9(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-(4-chlorophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2CC(=O)NC(=N2)NC(=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations