Geometry & MOs

Info

ID:	156479
PubChem CID:	56370781
Reduced:	ClOSN4C22H27 (1)
Stoich.:	ABCD4E22F27 (1)
Weight, g/mol:	400.229683
ΔH_f, kcal/mol:	10.62
Dipole, Da:	8.25
IP(EA), eV:	-8.58(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(N1CCC2=CC=C(C=C2)Cl)C)C(=O)CSC3=NN=C(N3C)C(C)C

DOS

IR

Vibrations