About methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 159136151) has the molecular formula C16H16N8O6
and a molecular weight of 416.35 g/mol. Its IUPAC name is methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.
Molecular Properties
| Compound Name | methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate |
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| PubChem CID | 159136151 |
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| Molecular Formula | C16H16N8O6 |
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| Molecular Weight | 416.35 g/mol |
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| Exact Mass | 416.12 |
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| IUPAC Name | methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate |
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| SMILES | COC(=O)c1cc(C)n2nnc(O)c2n1.COC(=O)c1cc(C)nc2c(O)nnn12 |
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| InChI | InChI=1S/2C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6;1-4-3-5(8(14)15-2)12-6(9-4)7(13)10-11-12/h2*3,13H,1-2H3 |
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| InChIKey | KHNCECIGVMDSTP-UHFFFAOYSA-N |
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| XLogP | -0.15 |
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| TPSA | 179.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 416.35 |
| LogP ≤ 5 | -0.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (CID 159136151) is methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C)n2nnc(O)c2n1.COC(=O)c1cc(C)nc2c(O)nnn12.
What is the InChIKey of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is KHNCECIGVMDSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6;1-4-3-5(8(14)15-2)12-6(9-4)7(13)10-11-12/h2*3,13H,1-2H3.
What are the key properties of methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 416.35 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 159136151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).