Geometry & MOs

Info

ID:	68874
PubChem CID:	46510808
Reduced:	S2O5N6C19H26 (1)
Stoich.:	A2B5C6D19E26 (1)
Weight, g/mol:	446.21001
ΔH_f, kcal/mol:	-158.58
Dipole, Da:	8.99
IP(EA), eV:	-9.36(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N)SC2=NN=C(N2CC3CCCO3)CCC(=O)N

DOS

IR

Vibrations