Geometry & MOs

Info

ID:	440843
PubChem CID:	135231833
Reduced:	NS2O3C25H31 (1)
Stoich.:	AB2C3D25E31 (1)
Weight, g/mol:	498.390692
ΔH_f, kcal/mol:	-44.15
Dipole, Da:	5.45
IP(EA), eV:	-8.29(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-[[3-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-1,2,4-triazol-5-yl]methyl]-6-ethyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC#CC1=CC2=C(C=C1)SC(=C2C)/C=C\C(=C)C(C)(CC(=O)OC)N[S@](=O)C(C)(C)C

DOS

IR

Vibrations