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

C17H14N4O3 — CID 59122784

IUPAC4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCC(=O)O)c2ccccc12
InChIInChI=1S/C17H14N4O3/c18-10-14-17(20-21-19-14)13-7-8-15(24-9-3-6-16(22)23)12-5-2-1-4-11(12)13/h1-2,4-5,7-8H,3,6,9H2,(H,22,23)(H,19,20,21)
InChIKeyJOAINBZSVQMYFL-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.74
Rot. Bonds6

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

4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid (PubChem CID 59122784) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
PubChem CID59122784
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc(OCCCC(=O)O)c2ccccc12
InChIInChI=1S/C17H14N4O3/c18-10-14-17(20-21-19-14)13-7-8-15(24-9-3-6-16(22)23)12-5-2-1-4-11(12)13/h1-2,4-5,7-8H,3,6,9H2,(H,22,23)(H,19,20,21)
InChIKeyJOAINBZSVQMYFL-UHFFFAOYSA-N
XLogP2.74
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.74
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 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The IUPAC name of 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid (CID 59122784) is 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid is N#Cc1n[nH]nc1-c1ccc(OCCCC(=O)O)c2ccccc12.
What is the InChIKey of 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The InChIKey is JOAINBZSVQMYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-10-14-17(20-21-19-14)13-7-8-15(24-9-3-6-16(22)23)12-5-2-1-4-11(12)13/h1-2,4-5,7-8H,3,6,9H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid is sourced from PubChem (CID 59122784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).