ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate

C20H20N4O3 — CID 59994046

IUPACethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1
InChIInChI=1S/C20H20N4O3/c1-2-26-19(25)5-3-4-10-27-17-9-8-14-11-16(7-6-15(14)12-17)20-18(13-21)22-24-23-20/h6-9,11-12H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyFTDYCXXYZXAGLH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.61
Rot. Bonds8

About ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate

ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate (PubChem CID 59994046) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate
PubChem CID59994046
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate
SMILESCCOC(=O)CCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1
InChIInChI=1S/C20H20N4O3/c1-2-26-19(25)5-3-4-10-27-17-9-8-14-11-16(7-6-15(14)12-17)20-18(13-21)22-24-23-20/h6-9,11-12H,2-5,10H2,1H3,(H,22,23,24)
InChIKeyFTDYCXXYZXAGLH-UHFFFAOYSA-N
XLogP3.61
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[[2,5-bis(trifluoromethyl)phenyl]methoxy]-5-propan-2-ylphenyl]-2H-triazole-4-carbonitrile
CID 122477388
5-[3-[(2,5-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477718
5-[3-[(2,4-dimethylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122477740
5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile
CID 122479069
5-[3-(naphthalen-1-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479433
5-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479655
4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 163910182
4-(4-Methoxy-1-naphthalenyl)-1h-1,2,3-triazole-5-carbonitrile
CID 57457119
5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
CID 57457125
N-[(3S)-1-amino-7-(methylamino)-2-oxoheptan-3-yl]-5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanamide
CID 57689416
N-[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]-5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanamide
CID 57689420
[3-[5-(4-methoxyphenyl)-2H-triazol-4-yl]-5-methylphenyl] acetate
CID 58066581

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate?
The IUPAC name of ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate (CID 59994046) is ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate.
What is the SMILES notation for ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate?
The canonical SMILES for ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate is CCOC(=O)CCCCOc1ccc2cc(-c3n[nH]nc3C#N)ccc2c1.
What is the InChIKey of ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate?
The InChIKey is FTDYCXXYZXAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-26-19(25)5-3-4-10-27-17-9-8-14-11-16(7-6-15(14)12-17)20-18(13-21)22-24-23-20/h6-9,11-12H,2-5,10H2,1H3,(H,22,23,24).
What are the key properties of ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate?
ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate has a molecular weight of 364.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoate is sourced from PubChem (CID 59994046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).