4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid

C16H14FN3O3 — CID 163910182

IUPAC4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1ccc(-c2n[nH]nc2F)c2ccccc12
InChIInChI=1S/C16H14FN3O3/c17-16-15(18-20-19-16)12-7-8-13(23-9-3-6-14(21)22)11-5-2-1-4-10(11)12/h1-2,4-5,7-8H,3,6,9H2,(H,21,22)(H,18,19,20)
InChIKeyQRJMPYKVTLIXDV-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.01
Rot. Bonds6

About 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid

4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid (PubChem CID 163910182) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
PubChem CID163910182
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
SMILESO=C(O)CCCOc1ccc(-c2n[nH]nc2F)c2ccccc12
InChIInChI=1S/C16H14FN3O3/c17-16-15(18-20-19-16)12-7-8-13(23-9-3-6-14(21)22)11-5-2-1-4-10(11)12/h1-2,4-5,7-8H,3,6,9H2,(H,21,22)(H,18,19,20)
InChIKeyQRJMPYKVTLIXDV-UHFFFAOYSA-N
XLogP3.01
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluoro-4-methoxyphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-2H-triazole
CID 58066489
[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate
CID 58066581
4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 59122784
2-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid
CID 59122900
5-[6-(5-Cyano-1H-[1,2,3]triazol-4-yl)-naphthalen-2-yloxy]-pentanoic acid
CID 59993994
11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
CID 59993997
5-[6-(5-Cyano-1H-[1,2,3]triazol-4-yl)-naphthalen-2-yloxy]-pentanoic acid ethyl ester
CID 59994046
6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid
CID 59994109
2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid
CID 59994113
2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
CID 59994115
2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid
CID 70797067
4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 70797069

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The IUPAC name of 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid (CID 163910182) is 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid is O=C(O)CCCOc1ccc(-c2n[nH]nc2F)c2ccccc12.
What is the InChIKey of 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The InChIKey is QRJMPYKVTLIXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-16-15(18-20-19-16)12-7-8-13(23-9-3-6-14(21)22)11-5-2-1-4-10(11)12/h1-2,4-5,7-8H,3,6,9H2,(H,21,22)(H,18,19,20).
What are the key properties of 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid has a molecular weight of 315.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid is sourced from PubChem (CID 163910182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).