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

C15H16N4O3 — CID 135949612

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

methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135949612) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135949612
• Molecular Formula: C15H16N4O3
• Molecular Weight: 300.32 g/mol
• Exact Mass: 300.12
• IUPAC Name: methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(O)c2)n2ncnc2N1
• InChI: InChI=1S/C15H16N4O3/c1-3-11-12(14(21)22-2)13(9-5-4-6-10(20)7-9)19-15(18-11)16-8-17-19/h4-8,13,20H,3H2,1-2H3,(H,16,17,18)/t13-/m0/s1
• InChIKey: RPANPQOMXZAPMK-ZDUSSCGKSA-N
• XLogP: 1.84
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.32
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135949612) is methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(O)c2)n2ncnc2N1.

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

The InChIKey is RPANPQOMXZAPMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-11-12(14(21)22-2)13(9-5-4-6-10(20)7-9)19-15(18-11)16-8-17-19/h4-8,13,20H,3H2,1-2H3,(H,16,17,18)/t13-/m0/s1.

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

methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-5-ethyl-7-(3-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135949612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).