5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid

C14H18N4O2 — CID 104538704

IUPAC5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CCc2ccccn2)nn1
InChIInChI=1S/C14H18N4O2/c19-14(20)7-2-1-6-13-11-18(17-16-13)10-8-12-5-3-4-9-15-12/h3-5,9,11H,1-2,6-8,10H2,(H,19,20)
InChIKeyAKPZGYGOVZNQOD-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.71
Rot. Bonds8

About 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid

5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid (PubChem CID 104538704) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
PubChem CID104538704
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CCc2ccccn2)nn1
InChIInChI=1S/C14H18N4O2/c19-14(20)7-2-1-6-13-11-18(17-16-13)10-8-12-5-3-4-9-15-12/h3-5,9,11H,1-2,6-8,10H2,(H,19,20)
InChIKeyAKPZGYGOVZNQOD-UHFFFAOYSA-N
XLogP1.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid (CID 104538704) is 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(CCc2ccccn2)nn1.
What is the InChIKey of 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid?
The InChIKey is AKPZGYGOVZNQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-14(20)7-2-1-6-13-11-18(17-16-13)10-8-12-5-3-4-9-15-12/h3-5,9,11H,1-2,6-8,10H2,(H,19,20).
What are the key properties of 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid?
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).