Geometry & MOs

Info

ID:	348776
PubChem CID:	127273887
Reduced:	OSN6C18H20 (1)
Stoich.:	ABC6D18E20 (1)
Weight, g/mol:	399.209282
ΔH_f, kcal/mol:	52.83
Dipole, Da:	0.83
IP(EA), eV:	-8.88(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-cyclohexylsulfanyl-2-methylphenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

Drug info:

PubChemData

Smile

CC1=NN2CC(CCC2=N1)NC(=O)NC3=CC4=C(C=C3)N=C(S4)C5CC5

DOS

IR

Vibrations