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

C27H26N4O4 — CID 5041690

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

3-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 5041690) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-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-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 5041690
• Molecular Formula: C27H26N4O4
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.20
• IUPAC Name: 3-(2-methoxyphenyl)-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=Cc2ccccc2OC)cc1
• InChI: InChI=1S/C27H26N4O4/c1-33-22-13-8-19(9-14-22)18-28-27-29-26(21-10-15-23(34-2)16-11-21)30-31(27)25(32)17-12-20-6-4-5-7-24(20)35-3/h4-17H,18H2,1-3H3,(H,28,29,30)
• InChIKey: HEMFPKUSXMQHJA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-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-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 5041690) is 3-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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=Cc2ccccc2OC)cc1.

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

The InChIKey is HEMFPKUSXMQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-33-22-13-8-19(9-14-22)18-28-27-29-26(21-10-15-23(34-2)16-11-21)30-31(27)25(32)17-12-20-6-4-5-7-24(20)35-3/h4-17H,18H2,1-3H3,(H,28,29,30).

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

3-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 470.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 5041690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).