Geometry & MOs

Info

ID:	36246
PubChem CID:	7982368
Reduced:	ClO2N4C17H17 (1)
Stoich.:	AB2C4D17E17 (1)
Weight, g/mol:	422.154325
ΔH_f, kcal/mol:	31.62
Dipole, Da:	3.99
IP(EA), eV:	-9.83(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide

Drug info:

PubChemData

Smile

CCOC1([C@@]2([C@@H]([C@@]2(C(=N1)N)C#N)C3=CC(=CC=C3)Cl)C#N)OCC

DOS

IR

Vibrations