Geometry & MOs

Info

ID:	36244
PubChem CID:	7982343
Reduced:	ClO2N4C17H18 (1)
Stoich.:	AB2C4D17E18 (1)
Weight, g/mol:	405.102624
ΔH_f, kcal/mol:	27.78
Dipole, Da:	4.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753971
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide

Drug info:

PubChemData

Smile

CCOC1([C@@]2([C@@H]([C@@]2(C(=[NH+]1)N)C#N)C3=CC=C(C=C3)Cl)C#N)OCC

DOS

IR

Vibrations