1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C25H20ClN5O4 — CID 4544739

About 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 4544739) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• PubChem CID: 4544739
• Molecular Formula: C25H20ClN5O4
• Molecular Weight: 489.92 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
• SMILES: COc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C25H20ClN5O4/c1-35-21-12-10-18(11-13-21)24-28-25(27-16-19-6-2-3-8-22(19)26)30(29-24)23(32)14-9-17-5-4-7-20(15-17)31(33)34/h2-15H,16H2,1H3,(H,27,28,29)
• InChIKey: WWPYIKKSTJEXNE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 4544739) is 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is COc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)cc1.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

The InChIKey is WWPYIKKSTJEXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-35-21-12-10-18(11-13-21)24-28-25(27-16-19-6-2-3-8-22(19)26)30(29-24)23(32)14-9-17-5-4-7-20(15-17)31(33)34/h2-15H,16H2,1H3,(H,27,28,29).

What are the key properties of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 489.92 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4544739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).