[(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate

C18H21AlClF3N8O4 — CID 154572178

About [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate

[(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate (PubChem CID 154572178) has the molecular formula C18H21AlClF3N8O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate
• PubChem CID: 154572178
• Molecular Formula: C18H21AlClF3N8O4
• Molecular Weight: 532.85 g/mol
• Exact Mass: 532.11
• IUPAC Name: [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate
• SMILES: NCC(=O)O[C@@H](CN)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2]
• InChI: InChI=1S/C18H19ClF3N8O4.Al.2H/c19-10-3-1-9(2-4-10)16-28-30(17(33)29(16)7-12(31)18(20,21)22)8-13-25-15(27-26-13)11(5-23)34-14(32)6-24;;;/h1-4,11-12,31H,5-8,23-24H2;;;/q-1;+1;;/t11-,12-;;;/m0.../s1
• InChIKey: LKDMDWYFROSCEH-PIHNBUEUSA-N
• XLogP: -1.17
• TPSA: 169.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.85
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate?

The IUPAC name of [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate (CID 154572178) is [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate.

What is the SMILES notation for [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate?

The canonical SMILES for [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate is NCC(=O)O[C@@H](CN)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2].

What is the InChIKey of [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate?

The InChIKey is LKDMDWYFROSCEH-PIHNBUEUSA-N. The full InChI is InChI=1S/C18H19ClF3N8O4.Al.2H/c19-10-3-1-9(2-4-10)16-28-30(17(33)29(16)7-12(31)18(20,21)22)8-13-25-15(27-26-13)11(5-23)34-14(32)6-24;;;/h1-4,11-12,31H,5-8,23-24H2;;;/q-1;+1;;/t11-,12-;;;/m0.../s1.

What are the key properties of [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate?

[(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate has a molecular weight of 532.85 g/mol, XLogP of -1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-3-yl]-2-aminoethyl] 2-aminoacetate is sourced from PubChem (CID 154572178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).