Geometry & MOs

Info

ID:	191998
PubChem CID:	78212217
Reduced:	NSO3C11H13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	225.057198
ΔH_f, kcal/mol:	-82.82
Dipole, Da:	3.04
IP(EA), eV:	-9.07(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-sulfanylidene-1,2,4-triazol-3-ylidene)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1C=C(C(=NC1=S)C)C(=O)C

DOS

IR

Vibrations