Geometry & MOs

Info

ID:	367600
PubChem CID:	127325089
Reduced:	SO2N5C18H25 (1)
Stoich.:	AB2C5D18E25 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	-54.11
Dipole, Da:	1.42
IP(EA), eV:	-8.18(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-adamantyl)-3-(1,2,4-triazol-1-yl)benzamide

Drug info:

PubChemData

Smile

CC1=C(SC(=O)N1CCC(=O)NC2=CN=C(C=C2)N3CCN(CC3)C)C

DOS

IR

Vibrations