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

C26H23ClN4O3 — CID 5025726

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

3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 5025726) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 5025726
• Molecular Formula: C26H23ClN4O3
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.15
• IUPAC Name: 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(CNc2nc(-c3ccc(OC)cc3)nn2C(=O)C=Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C26H23ClN4O3/c1-33-21-12-7-18(8-13-21)17-28-26-29-25(20-9-14-22(34-2)15-10-20)30-31(26)24(32)16-11-19-5-3-4-6-23(19)27/h3-16H,17H2,1-2H3,(H,28,29,30)
• InChIKey: BNAUMNPMOOJEPR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 5025726) is 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one is COc1ccc(CNc2nc(-c3ccc(OC)cc3)nn2C(=O)C=Cc2ccccc2Cl)cc1.

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

The InChIKey is BNAUMNPMOOJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-33-21-12-7-18(8-13-21)17-28-26-29-25(20-9-14-22(34-2)15-10-20)30-31(26)24(32)16-11-19-5-3-4-6-23(19)27/h3-16H,17H2,1-2H3,(H,28,29,30).

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

3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 474.95 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5025726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).