(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

C27H22FN5O2 — CID 135546873

About (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 135546873) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
• PubChem CID: 135546873
• Molecular Formula: C27H22FN5O2
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.18
• IUPAC Name: (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
• InChI: InChI=1S/C27H22FN5O2/c1-35-24-10-6-5-9-20(24)13-16-25(34)30-26-31-27-29-22(18-7-3-2-4-8-18)17-23(33(27)32-26)19-11-14-21(28)15-12-19/h2-17,23H,1H3,(H2,29,30,31,32,34)/b16-13+
• InChIKey: HSMYSPQKLCGUNK-DTQAZKPQSA-N
• XLogP: 5.13
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 135546873) is (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2.

What is the InChIKey of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

The InChIKey is HSMYSPQKLCGUNK-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-35-24-10-6-5-9-20(24)13-16-25(34)30-26-31-27-29-22(18-7-3-2-4-8-18)17-23(33(27)32-26)19-11-14-21(28)15-12-19/h2-17,23H,1H3,(H2,29,30,31,32,34)/b16-13+.

What are the key properties of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?

(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 467.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135546873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).