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

C25H21Cl2N5O — CID 146052323

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

3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride (PubChem CID 146052323) has the molecular formula C25H21Cl2N5O and a molecular weight of 478.38 g/mol. Its IUPAC name is 3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
• PubChem CID: 146052323
• Molecular Formula: C25H21Cl2N5O
• Molecular Weight: 478.38 g/mol
• Exact Mass: 477.11
• IUPAC Name: 3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride
• SMILES: Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4cccc(Cl)c4)nn32)cc1.Cl
• InChI: InChI=1S/C25H20ClN5O.ClH/c1-16-10-12-18(13-11-16)22-15-21(17-6-3-2-4-7-17)27-25-29-24(30-31(22)25)28-23(32)19-8-5-9-20(26)14-19;/h2-15,22H,1H3,(H2,27,28,29,30,32);1H
• InChIKey: JZNWABGGIJOONO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride (CID 146052323) is 3-chloro-N-[7-(4-methylphenyl)-5-phenyl-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-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride?

The canonical SMILES for 3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride is Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4cccc(Cl)c4)nn32)cc1.Cl.

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

The InChIKey is JZNWABGGIJOONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O.ClH/c1-16-10-12-18(13-11-16)22-15-21(17-6-3-2-4-7-17)27-25-29-24(30-31(22)25)28-23(32)19-8-5-9-20(26)14-19;/h2-15,22H,1H3,(H2,27,28,29,30,32);1H.

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

3-chloro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride has a molecular weight of 478.38 g/mol, XLogP of 5.97, 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-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 146052323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).