3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride

C25H20Cl2FN5O — CID 146052350

About 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride

3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride (PubChem CID 146052350) has the molecular formula C25H20Cl2FN5O and a molecular weight of 496.37 g/mol. Its IUPAC name is 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
• PubChem CID: 146052350
• Molecular Formula: C25H20Cl2FN5O
• Molecular Weight: 496.37 g/mol
• Exact Mass: 495.10
• IUPAC Name: 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
• SMILES: Cc1ccc(C2=CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccc(Cl)c4)nc3N2)cc1.Cl
• InChI: InChI=1S/C25H19ClFN5O.ClH/c1-15-5-7-16(8-6-15)21-14-22(17-9-11-20(27)12-10-17)32-25(28-21)30-24(31-32)29-23(33)18-3-2-4-19(26)13-18;/h2-14,22H,1H3,(H2,28,29,30,31,33);1H
• InChIKey: CESVMUQKLHWVFH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.37
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride (CID 146052350) is 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride?

The canonical SMILES for 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride is Cc1ccc(C2=CC(c3ccc(F)cc3)n3nc(NC(=O)c4cccc(Cl)c4)nc3N2)cc1.Cl.

What is the InChIKey of 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride?

The InChIKey is CESVMUQKLHWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O.ClH/c1-15-5-7-16(8-6-15)21-14-22(17-9-11-20(27)12-10-17)32-25(28-21)30-24(31-32)29-23(33)18-3-2-4-19(26)13-18;/h2-14,22H,1H3,(H2,28,29,30,31,33);1H.

What are the key properties of 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride?

3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride has a molecular weight of 496.37 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[7-(4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 146052350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).