Geometry & MOs

Info

ID:	237251
PubChem CID:	92718028
Reduced:	ClOSN5H20C22 (1)
Stoich.:	ABCD5E20F22 (1)
Weight, g/mol:	453.219846
ΔH_f, kcal/mol:	68.85
Dipole, Da:	8.47
IP(EA), eV:	-9.05(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1-adamantylcarbamoyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN=C(N12)SCC(=O)N[C@H](C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations