2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide

C17H18AlClF3N7O4 — CID 147803004

About 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide

2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 147803004) has the molecular formula C17H18AlClF3N7O4 and a molecular weight of 503.81 g/mol. Its IUPAC name is 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 147803004
• Molecular Formula: C17H18AlClF3N7O4
• Molecular Weight: 503.81 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide
• SMILES: CON(C)C(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1[AlH2]
• InChI: InChI=1S/C17H17ClF3N7O4.Al.2H/c1-26(32-2)15(30)13-22-12(23-24-13)8-28-16(31)27(7-11(29)17(19,20)21)14(25-28)9-3-5-10(18)6-4-9;;;/h3-6,11,29H,7-8H2,1-2H3,(H,22,23,24,30);;;/q;+1;;/p-1
• InChIKey: HLWNZLBJCOOMBE-UHFFFAOYSA-M
• XLogP: -0.04
• TPSA: 120.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide (CID 147803004) is 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide is CON(C)C(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1[AlH2].

What is the InChIKey of 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is HLWNZLBJCOOMBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClF3N7O4.Al.2H/c1-26(32-2)15(30)13-22-12(23-24-13)8-28-16(31)27(7-11(29)17(19,20)21)14(25-28)9-3-5-10(18)6-4-9;;;/h3-6,11,29H,7-8H2,1-2H3,(H,22,23,24,30);;;/q;+1;;/p-1.

What are the key properties of 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide?

2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 503.81 g/mol, XLogP of -0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-alumanyl-5-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-N-methoxy-N-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 147803004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).