Geometry & MOs

Info

ID:	305057
PubChem CID:	124766475
Reduced:	ClSN3O6C22H22 (1)
Stoich.:	ABC3D6E22F22 (1)
Weight, g/mol:	365.125467
ΔH_f, kcal/mol:	-81.2
Dipole, Da:	3.89
IP(EA), eV:	-9.26(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-chlorophenyl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-5-nitrotriazol-4-imine

Drug info:

PubChemData

Smile

CCC[C@H]1[C@H]2C[C@@H]([C@H]([C@H]2C3=C(C=CC(=C3N1)C(=O)O)[N+](=O)[O-])Cl)SC4=CC=CC=C4[N+](=O)[O-]

DOS

IR

Vibrations