Geometry & MOs

Info

ID:	253028
PubChem CID:	103115581
Reduced:	SO2N6C12H12 (1)
Stoich.:	AB2C6D12E12 (1)
Weight, g/mol:	289.153875
ΔH_f, kcal/mol:	34.97
Dipole, Da:	4.37
IP(EA), eV:	-9.65(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylcyclohexyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CN2C(=C(N=N2)C(=O)O)C3=CN=CN3C

DOS

IR

Vibrations