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

C26H23ClN4O2S — CID 136824439

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

ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136824439) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136824439
• Molecular Formula: C26H23ClN4O2S
• Molecular Weight: 491.02 g/mol
• Exact Mass: 490.12
• IUPAC Name: ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccc4ccccc4c3)nn2[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C26H23ClN4O2S/c1-3-33-24(32)22-16(2)28-25-29-26(30-31(25)23(22)20-9-6-10-21(27)14-20)34-15-17-11-12-18-7-4-5-8-19(18)13-17/h4-14,23H,3,15H2,1-2H3,(H,28,29,30)/t23-/m0/s1
• InChIKey: RNDCGLZIMMWIAP-QHCPKHFHSA-N
• XLogP: 6.23
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.02
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136824439) is ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccc4ccccc4c3)nn2[C@H]1c1cccc(Cl)c1.

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

The InChIKey is RNDCGLZIMMWIAP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-3-33-24(32)22-16(2)28-25-29-26(30-31(25)23(22)20-9-6-10-21(27)14-20)34-15-17-11-12-18-7-4-5-8-19(18)13-17/h4-14,23H,3,15H2,1-2H3,(H,28,29,30)/t23-/m0/s1.

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

ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 491.02 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-7-(3-chlorophenyl)-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136824439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).