6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid

C19H18N4O3 — CID 59994109

IUPAC6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C19H18N4O3/c20-12-17-19(22-23-21-17)15-6-5-14-11-16(8-7-13(14)10-15)26-9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)(H,21,22,23)
InChIKeyPMJHRMUAPXLJOA-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.52
Rot. Bonds8

About 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid

6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid (PubChem CID 59994109) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid
PubChem CID59994109
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C19H18N4O3/c20-12-17-19(22-23-21-17)15-6-5-14-11-16(8-7-13(14)10-15)26-9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)(H,21,22,23)
InChIKeyPMJHRMUAPXLJOA-UHFFFAOYSA-N
XLogP3.52
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.52
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 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid?
The IUPAC name of 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid (CID 59994109) is 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid?
The canonical SMILES for 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid is N#Cc1n[nH]nc1-c1ccc2cc(OCCCCCC(=O)O)ccc2c1.
What is the InChIKey of 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid?
The InChIKey is PMJHRMUAPXLJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c20-12-17-19(22-23-21-17)15-6-5-14-11-16(8-7-13(14)10-15)26-9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)(H,21,22,23).
What are the key properties of 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid?
6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid is sourced from PubChem (CID 59994109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).