Geometry & MOs

Info

ID:	32151
PubChem CID:	4266392
Reduced:	N3O3C25H29 (1)
Stoich.:	A3B3C25D29 (1)
Weight, g/mol:	603.360697
ΔH_f, kcal/mol:	-58.71
Dipole, Da:	6.28
IP(EA), eV:	-8.85(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one

Drug info:

PubChemData

Smile

CCCN(CC(=O)C1=C(NN(C1=O)C2=CC=CC=C2)C)C(=O)C(CC)C3=CC=CC=C3

DOS

IR

Vibrations