methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H15N5O2 — CID 137118260

About methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137118260) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137118260
• Molecular Formula: C20H15N5O2
• Molecular Weight: 357.37 g/mol
• Exact Mass: 357.12
• IUPAC Name: methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C20H15N5O2/c1-27-19(26)16-17(14-5-3-2-4-6-14)24-20-22-12-23-25(20)18(16)15-9-7-13(11-21)8-10-15/h2-10,12,18H,1H3,(H,22,23,24)/t18-/m1/s1
• InChIKey: FEONNOOSTAOANB-GOSISDBHSA-N
• XLogP: 2.75
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.37
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137118260) is methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FEONNOOSTAOANB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H15N5O2/c1-27-19(26)16-17(14-5-3-2-4-6-14)24-20-22-12-23-25(20)18(16)15-9-7-13(11-21)8-10-15/h2-10,12,18H,1H3,(H,22,23,24)/t18-/m1/s1.

What are the key properties of methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-7-(4-cyanophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137118260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).