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

C24H26N4O2S — CID 136761642

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

ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136761642) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136761642
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccccc1C
• InChI: InChI=1S/C24H26N4O2S/c1-5-30-22(29)20-17(4)25-23-26-24(31-14-18-11-8-9-15(2)13-18)27-28(23)21(20)19-12-7-6-10-16(19)3/h6-13,21H,5,14H2,1-4H3,(H,25,26,27)/t21-/m0/s1
• InChIKey: VDADWVYDQSRCHG-NRFANRHFSA-N
• XLogP: 5.04
• 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	434.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136761642) is ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccccc1C.

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

The InChIKey is VDADWVYDQSRCHG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-30-22(29)20-17(4)25-23-26-24(31-14-18-11-8-9-15(2)13-18)27-28(23)21(20)19-12-7-6-10-16(19)3/h6-13,21H,5,14H2,1-4H3,(H,25,26,27)/t21-/m0/s1.

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

ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S)-5-methyl-7-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).