Geometry & MOs

Info

ID:	167036
PubChem CID:	74770400
Reduced:	OSCl2N4H18C20 (1)
Stoich.:	ABC2D4E18F20 (1)
Weight, g/mol:	407.177982
ΔH_f, kcal/mol:	34.42
Dipole, Da:	4.78
IP(EA), eV:	-9.21(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Drug info:

PubChemData

Smile

C1CCNC(=O)C(C1)SC2=NN=C(N2C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations