Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C₂₇H₂₃ClN₄O₂ — CID 135875417

About Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135875417) has the molecular formula C₂₇H₂₃ClN₄O₂ and a molecular weight of 470.96 g/mol. Its IUPAC name is benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135875417
• Molecular Formula: C₂₇H₂₃ClN₄O₂
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.15
• IUPAC Name: benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2C)n2nc(-c3ccc(Cl)cc3)nc2N1
• InChI: InChI=1S/C27H23ClN4O2/c1-17-8-6-7-11-22(17)24-23(26(33)34-16-19-9-4-3-5-10-19)18(2)29-27-30-25(31-32(24)27)20-12-14-21(28)15-13-20/h3-15,24H,16H2,1-2H3,(H,29,30,31)/t24-/m0/s1
• InChIKey: ZWZZHAJSTBNYJD-DEOSSOPVSA-N
• XLogP: 5.94
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135875417) is benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2C)n2nc(-c3ccc(Cl)cc3)nc2N1.

What is the InChIKey of Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZWZZHAJSTBNYJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-17-8-6-7-11-22(17)24-23(26(33)34-16-19-9-4-3-5-10-19)18(2)29-27-30-25(31-32(24)27)20-12-14-21(28)15-13-20/h3-15,24H,16H2,1-2H3,(H,29,30,31)/t24-/m0/s1.

What are the key properties of Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (7S)-2-(4-chlorophenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135875417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135875417 — identifiers, structure, computed properties (public domain)

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