ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H25FN4O2S — CID 136824338

About ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136824338) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136824338
• Molecular Formula: C28H25FN4O2S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.17
• IUPAC Name: ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H25FN4O2S/c1-3-35-26(34)24-18(2)30-27-31-28(32-33(27)25(24)22-13-15-23(29)16-14-22)36-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16,25H,3,17H2,1-2H3,(H,30,31,32)/t25-/m1/s1
• InChIKey: PPGCOHNOMQTOND-RUZDIDTESA-N
• XLogP: 6.23
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136824338) is ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc(-c4ccccc4)cc3)nn2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is PPGCOHNOMQTOND-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-3-35-26(34)24-18(2)30-27-31-28(32-33(27)25(24)22-13-15-23(29)16-14-22)36-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16,25H,3,17H2,1-2H3,(H,30,31,32)/t25-/m1/s1.

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

ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136824338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).