Geometry & MOs

Info

ID:	57597
PubChem CID:	22425770
Reduced:	OCl2N6H14C18 (1)
Stoich.:	AB2C6D14E18 (1)
Weight, g/mol:	438.152575
ΔH_f, kcal/mol:	105.36
Dipole, Da:	3.67
IP(EA), eV:	-9.08(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(N2C(=N1)N=NN2)C3=CC=C(C=C3)Cl)C(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations