Geometry & MOs

Info

ID:	36653
PubChem CID:	8010342
Reduced:	FN2S2O3H13C19 (1)
Stoich.:	AB2C2D3E13F19 (1)
Weight, g/mol:	321.162332
ΔH_f, kcal/mol:	-101.66
Dipole, Da:	7.78
IP(EA), eV:	-8.8(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-adamantylmethyl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H]3[C@@H]([C@H]1C4=CC5=C(NC(=O)S5)S[C@@H]24)C(=O)N(C3=O)C6=CC=C(C=C6)F

DOS

IR

Vibrations