ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H20ClFN4O2S — CID 136761652

About ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136761652) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136761652
• Molecular Formula: C22H20ClFN4O2S
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.10
• IUPAC Name: ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(F)c3)nn2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C22H20ClFN4O2S/c1-3-30-20(29)18-13(2)25-21-26-22(31-12-14-7-6-8-15(24)11-14)27-28(21)19(18)16-9-4-5-10-17(16)23/h4-11,19H,3,12H2,1-2H3,(H,25,26,27)/t19-/m1/s1
• InChIKey: XBHXOWLWCCWILT-LJQANCHMSA-N
• XLogP: 5.21
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136761652) is ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(F)c3)nn2[C@@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is XBHXOWLWCCWILT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c1-3-30-20(29)18-13(2)25-21-26-22(31-12-14-7-6-8-15(24)11-14)27-28(21)19(18)16-9-4-5-10-17(16)23/h4-11,19H,3,12H2,1-2H3,(H,25,26,27)/t19-/m1/s1.

What are the key properties of ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-(2-chlorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).