methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate

C17H16N8O2 — CID 71666470

IUPACmethyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
SMILESCCn1cc(Nc2ncc3nnn(-c4ccc(C(=O)OC)cc4)c3n2)cn1
InChIInChI=1S/C17H16N8O2/c1-3-24-10-12(8-19-24)20-17-18-9-14-15(21-17)25(23-22-14)13-6-4-11(5-7-13)16(26)27-2/h4-10H,3H2,1-2H3,(H,18,20,21)
InChIKeyDBSSAGVPYKMAIN-UHFFFAOYSA-N
MW364.37 g/mol
LogP1.96
Rot. Bonds5

About methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate

methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate (PubChem CID 71666470) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
PubChem CID71666470
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Namemethyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate
SMILESCCn1cc(Nc2ncc3nnn(-c4ccc(C(=O)OC)cc4)c3n2)cn1
InChIInChI=1S/C17H16N8O2/c1-3-24-10-12(8-19-24)20-17-18-9-14-15(21-17)25(23-22-14)13-6-4-11(5-7-13)16(26)27-2/h4-10H,3H2,1-2H3,(H,18,20,21)
InChIKeyDBSSAGVPYKMAIN-UHFFFAOYSA-N
XLogP1.96
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate (CID 71666470) is methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate is CCn1cc(Nc2ncc3nnn(-c4ccc(C(=O)OC)cc4)c3n2)cn1.
What is the InChIKey of methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
The InChIKey is DBSSAGVPYKMAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c1-3-24-10-12(8-19-24)20-17-18-9-14-15(21-17)25(23-22-14)13-6-4-11(5-7-13)16(26)27-2/h4-10H,3H2,1-2H3,(H,18,20,21).
What are the key properties of methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate?
methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate has a molecular weight of 364.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(1-ethylpyrazol-4-yl)amino]triazolo[4,5-d]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 71666470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).