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-triazole-3-carboxamide

C15H14AlClF3N7O3 — CID 147885257

About 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-triazole-3-carboxamide

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-triazole-3-carboxamide (PubChem CID 147885257) has the molecular formula C15H14AlClF3N7O3 and a molecular weight of 459.75 g/mol. Its IUPAC name is 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-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 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-triazole-3-carboxamide
• PubChem CID: 147885257
• Molecular Formula: C15H14AlClF3N7O3
• Molecular Weight: 459.75 g/mol
• Exact Mass: 459.06
• IUPAC Name: 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-triazole-3-carboxamide
• SMILES: NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2]
• InChI: InChI=1S/C15H13ClF3N7O3.Al.2H/c16-8-3-1-7(2-4-8)13-24-26(6-10-21-12(11(20)28)23-22-10)14(29)25(13)5-9(27)15(17,18)19;;;/h1-4,9,27H,5-6H2,(H3,20,21,22,23,28);;;/q;+1;;/p-1/t9-;;;/m0.../s1
• InChIKey: IBFCODSTVQTBFX-DXYFNVQQSA-M
• XLogP: -0.58
• TPSA: 133.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.75
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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-triazole-3-carboxamide?

The IUPAC name of 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-triazole-3-carboxamide (CID 147885257) is 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-triazole-3-carboxamide.

What is the SMILES notation for 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-triazole-3-carboxamide?

The canonical SMILES for 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-triazole-3-carboxamide is NC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1[AlH2].

What is the InChIKey of 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-triazole-3-carboxamide?

The InChIKey is IBFCODSTVQTBFX-DXYFNVQQSA-M. The full InChI is InChI=1S/C15H13ClF3N7O3.Al.2H/c16-8-3-1-7(2-4-8)13-24-26(6-10-21-12(11(20)28)23-22-10)14(29)25(13)5-9(27)15(17,18)19;;;/h1-4,9,27H,5-6H2,(H3,20,21,22,23,28);;;/q;+1;;/p-1/t9-;;;/m0.../s1.

What are the key properties of 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-triazole-3-carboxamide?

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-triazole-3-carboxamide has a molecular weight of 459.75 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-triazole-3-carboxamide is sourced from PubChem (CID 147885257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).