methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate

C8H8N4O3 — CID 136630942

IUPACmethyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nnc(O)c2n1
InChIInChI=1S/C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6/h3,13H,1-2H3
InChIKeyXGSMAJMIXGUCCK-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.08
Rot. Bonds1

About methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 136630942) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID136630942
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Namemethyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nnc(O)c2n1
InChIInChI=1S/C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6/h3,13H,1-2H3
InChIKeyXGSMAJMIXGUCCK-UHFFFAOYSA-N
XLogP-0.08
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (CID 136630942) is methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C)n2nnc(O)c2n1.
What is the InChIKey of methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is XGSMAJMIXGUCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-4-3-5(8(14)15-2)9-6-7(13)10-11-12(4)6/h3,13H,1-2H3.
What are the key properties of methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 208.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 136630942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).