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

C27H22ClN5O2 — CID 135419162

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

(E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135419162) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 135419162
• Molecular Formula: C27H22ClN5O2
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.15
• IUPAC Name: (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1
• InChI: InChI=1S/C27H22ClN5O2/c1-35-22-14-7-18(8-15-22)9-16-25(34)30-26-31-27-29-23(19-10-12-21(28)13-11-19)17-24(33(27)32-26)20-5-3-2-4-6-20/h2-17,24H,1H3,(H2,29,30,31,32,34)/b16-9+
• InChIKey: PKTAKTANASNQGT-CXUHLZMHSA-N
• XLogP: 5.65
• 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	483.96
LogP ≤ 5	5.65
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-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 135419162) is (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccc(Cl)cc2)N3)cc1.

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

The InChIKey is PKTAKTANASNQGT-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-35-22-14-7-18(8-15-22)9-16-25(34)30-26-31-27-29-23(19-10-12-21(28)13-11-19)17-24(33(27)32-26)20-5-3-2-4-6-20/h2-17,24H,1H3,(H2,29,30,31,32,34)/b16-9+.

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

(E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 483.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135419162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).