3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid

C23H31N3O2 — CID 58493845

IUPAC3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(C14CC5CC(CC(C6=NN=NC6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C23H31N3O2/c27-19(28)21-5-16-2-17(6-21)10-23(9-16,13-21)22-7-14-1-15(8-22)4-20(3-14,12-22)18-11-24-26-25-18/h14-17H,1-13H2,(H,27,28)
InChIKeyFNNCYNCCMIWOQA-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.07
Rot. Bonds3

About 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid

3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid (PubChem CID 58493845) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid
PubChem CID58493845
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(C14CC5CC(CC(C6=NN=NC6)(C5)C1)C4)(C3)C2
InChIInChI=1S/C23H31N3O2/c27-19(28)21-5-16-2-17(6-21)10-23(9-16,13-21)22-7-14-1-15(8-22)4-20(3-14,12-22)18-11-24-26-25-18/h14-17H,1-13H2,(H,27,28)
InChIKeyFNNCYNCCMIWOQA-UHFFFAOYSA-N
XLogP5.07
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid (CID 58493845) is 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(C14CC5CC(CC(C6=NN=NC6)(C5)C1)C4)(C3)C2.
What is the InChIKey of 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid?
The InChIKey is FNNCYNCCMIWOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c27-19(28)21-5-16-2-17(6-21)10-23(9-16,13-21)22-7-14-1-15(8-22)4-20(3-14,12-22)18-11-24-26-25-18/h14-17H,1-13H2,(H,27,28).
What are the key properties of 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid?
3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid has a molecular weight of 381.52 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4H-triazol-5-yl)-1-adamantyl]adamantane-1-carboxylic acid is sourced from PubChem (CID 58493845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).