5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid

C14H14N4O3 — CID 57457125

IUPAC5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCC(=O)O)cc1
InChIInChI=1S/C14H14N4O3/c15-9-12-14(17-18-16-12)10-4-6-11(7-5-10)21-8-2-1-3-13(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18)
InChIKeyFOLOLFFYRIKANU-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.98
Rot. Bonds7

About 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid

5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid (PubChem CID 57457125) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
PubChem CID57457125
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCCC(=O)O)cc1
InChIInChI=1S/C14H14N4O3/c15-9-12-14(17-18-16-12)10-4-6-11(7-5-10)21-8-2-1-3-13(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18)
InChIKeyFOLOLFFYRIKANU-UHFFFAOYSA-N
XLogP1.98
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
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-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid?
The IUPAC name of 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid (CID 57457125) is 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid?
The canonical SMILES for 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid is N#Cc1n[nH]nc1-c1ccc(OCCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid?
The InChIKey is FOLOLFFYRIKANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-9-12-14(17-18-16-12)10-4-6-11(7-5-10)21-8-2-1-3-13(19)20/h4-7H,1-3,8H2,(H,19,20)(H,16,17,18).
What are the key properties of 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid?
5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid is sourced from PubChem (CID 57457125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).