dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate

C16H21N3O4 — CID 12718995

IUPACdimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIInChI=1S/C16H21N3O4/c1-22-14(20)12-13(15(21)23-2)19(18-17-12)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,3-8H2,1-2H3
InChIKeyXXNHCCBTKKULAA-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.78
Rot. Bonds3

About dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate

dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate (PubChem CID 12718995) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate
PubChem CID12718995
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Namedimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C23CC4CC(CC(C4)C2)C3)c1C(=O)OC
InChIInChI=1S/C16H21N3O4/c1-22-14(20)12-13(15(21)23-2)19(18-17-12)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,3-8H2,1-2H3
InChIKeyXXNHCCBTKKULAA-UHFFFAOYSA-N
XLogP1.78
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate (CID 12718995) is dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(C23CC4CC(CC(C4)C2)C3)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate?
The InChIKey is XXNHCCBTKKULAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-14(20)12-13(15(21)23-2)19(18-17-12)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,3-8H2,1-2H3.
What are the key properties of dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate?
dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-adamantyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 12718995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).