benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H24N4O2 — CID 136783750

About benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136783750) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136783750
• Molecular Formula: C23H24N4O2
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.19
• IUPAC Name: benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2ncnc2N1
• InChI: InChI=1S/C23H24N4O2/c1-15(2)18-9-11-19(12-10-18)21-20(16(3)26-23-24-14-25-27(21)23)22(28)29-13-17-7-5-4-6-8-17/h4-12,14-15,21H,13H2,1-3H3,(H,24,25,26)/t21-/m0/s1
• InChIKey: UIOWAPCGSNKMMC-NRFANRHFSA-N
• XLogP: 4.43
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136783750) is benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2ncnc2N1.

What is the InChIKey of benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is UIOWAPCGSNKMMC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15(2)18-9-11-19(12-10-18)21-20(16(3)26-23-24-14-25-27(21)23)22(28)29-13-17-7-5-4-6-8-17/h4-12,14-15,21H,13H2,1-3H3,(H,24,25,26)/t21-/m0/s1.

What are the key properties of benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136783750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).