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

C26H23ClN4O2 — CID 4299952

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

3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 4299952) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 4299952
• Molecular Formula: C26H23ClN4O2
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.15
• IUPAC Name: 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)C=Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H23ClN4O2/c1-18-3-10-21(11-4-18)25-29-26(28-17-20-7-14-23(33-2)15-8-20)31(30-25)24(32)16-9-19-5-12-22(27)13-6-19/h3-16H,17H2,1-2H3,(H,28,29,30)
• InChIKey: BKDKNCZDPKFKOQ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 4299952) is 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is COc1ccc(CNc2nc(-c3ccc(C)cc3)nn2C(=O)C=Cc2ccc(Cl)cc2)cc1.

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

The InChIKey is BKDKNCZDPKFKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-18-3-10-21(11-4-18)25-29-26(28-17-20-7-14-23(33-2)15-8-20)31(30-25)24(32)16-9-19-5-12-22(27)13-6-19/h3-16H,17H2,1-2H3,(H,28,29,30).

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

3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 458.95 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4299952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).