3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine

C22H21ClF3N9O3 — CID 145395337

About 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine (PubChem CID 145395337) has the molecular formula C22H21ClF3N9O3 and a molecular weight of 551.92 g/mol. Its IUPAC name is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine.

Molecular Properties

• Compound Name: 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine
• PubChem CID: 145395337
• Molecular Formula: C22H21ClF3N9O3
• Molecular Weight: 551.92 g/mol
• Exact Mass: 551.14
• IUPAC Name: 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine
• SMILES: CN.NC(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nc1C=O
• InChI: InChI=1S/C21H16ClF3N8O3.CH5N/c22-13-3-1-12(2-4-13)19-30-32(20(36)31(19)8-6-21(23,24)25)10-16-28-17(11-34)33(29-16)15-9-27-7-5-14(15)18(26)35;1-2/h1-5,7,9,11H,6,8,10H2,(H2,26,35);2H2,1H3
• InChIKey: FGHGQYROJCLDEK-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 169.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.92
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine?

The IUPAC name of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine (CID 145395337) is 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine.

What is the SMILES notation for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine?

The canonical SMILES for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine is CN.NC(=O)c1ccncc1-n1nc(Cn2nc(-c3ccc(Cl)cc3)n(CCC(F)(F)F)c2=O)nc1C=O.

What is the InChIKey of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine?

The InChIKey is FGHGQYROJCLDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N8O3.CH5N/c22-13-3-1-12(2-4-13)19-30-32(20(36)31(19)8-6-21(23,24)25)10-16-28-17(11-34)33(29-16)15-9-27-7-5-14(15)18(26)35;1-2/h1-5,7,9,11H,6,8,10H2,(H2,26,35);2H2,1H3.

What are the key properties of 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine?

3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine has a molecular weight of 551.92 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]methyl]-5-formyl-1,2,4-triazol-1-yl]pyridine-4-carboxamide;methanamine is sourced from PubChem (CID 145395337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).