5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid

C15H23N3O2 — CID 104538834

IUPAC5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CC2CC3CCC2C3)nn1
InChIInChI=1S/C15H23N3O2/c19-15(20)4-2-1-3-14-10-18(17-16-14)9-13-8-11-5-6-12(13)7-11/h10-13H,1-9H2,(H,19,20)
InChIKeyGBTSIYAUFVFOID-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.51
Rot. Bonds7

About 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid

5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid (PubChem CID 104538834) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid
PubChem CID104538834
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CC2CC3CCC2C3)nn1
InChIInChI=1S/C15H23N3O2/c19-15(20)4-2-1-3-14-10-18(17-16-14)9-13-8-11-5-6-12(13)7-11/h10-13H,1-9H2,(H,19,20)
InChIKeyGBTSIYAUFVFOID-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid (CID 104538834) is 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(CC2CC3CCC2C3)nn1.
What is the InChIKey of 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid?
The InChIKey is GBTSIYAUFVFOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c19-15(20)4-2-1-3-14-10-18(17-16-14)9-13-8-11-5-6-12(13)7-11/h10-13H,1-9H2,(H,19,20).
What are the key properties of 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid?
5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid has a molecular weight of 277.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bicyclo[2.2.1]heptanylmethyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).