4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

C19H20N6O — CID 154867708

IUPAC4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESOC1C2CC3CN(c4ncnc5c4nnn5Cc4ccccc4)C1C3C2
InChIInChI=1S/C19H20N6O/c26-17-12-6-13-9-24(16(17)14(13)7-12)18-15-19(21-10-20-18)25(23-22-15)8-11-4-2-1-3-5-11/h1-5,10,12-14,16-17,26H,6-9H2
InChIKeyXWKRLIWTBGPAOK-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.48
Rot. Bonds3

About 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 154867708) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID154867708
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESOC1C2CC3CN(c4ncnc5c4nnn5Cc4ccccc4)C1C3C2
InChIInChI=1S/C19H20N6O/c26-17-12-6-13-9-24(16(17)14(13)7-12)18-15-19(21-10-20-18)25(23-22-15)8-11-4-2-1-3-5-11/h1-5,10,12-14,16-17,26H,6-9H2
InChIKeyXWKRLIWTBGPAOK-UHFFFAOYSA-N
XLogP1.48
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 154867708) is 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is OC1C2CC3CN(c4ncnc5c4nnn5Cc4ccccc4)C1C3C2.
What is the InChIKey of 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is XWKRLIWTBGPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-17-12-6-13-9-24(16(17)14(13)7-12)18-15-19(21-10-20-18)25(23-22-15)8-11-4-2-1-3-5-11/h1-5,10,12-14,16-17,26H,6-9H2.
What are the key properties of 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 348.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 154867708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).