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

C18H16N4O3 — CID 59993994

IUPAC5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCC(=O)O)ccc2c1
InChIInChI=1S/C18H16N4O3/c19-11-16-18(21-22-20-16)14-5-4-13-10-15(7-6-12(13)9-14)25-8-2-1-3-17(23)24/h4-7,9-10H,1-3,8H2,(H,23,24)(H,20,21,22)
InChIKeyJGNWUXLQJXRMST-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.13
Rot. Bonds7

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

5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid (PubChem CID 59993994) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid
PubChem CID59993994
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCC(=O)O)ccc2c1
InChIInChI=1S/C18H16N4O3/c19-11-16-18(21-22-20-16)14-5-4-13-10-15(7-6-12(13)9-14)25-8-2-1-3-17(23)24/h4-7,9-10H,1-3,8H2,(H,23,24)(H,20,21,22)
InChIKeyJGNWUXLQJXRMST-UHFFFAOYSA-N
XLogP3.13
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.13
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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Related Compounds

4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 163910182
5-[4-(5-cyano-2H-triazol-4-yl)phenoxy]pentanoic acid
CID 57457125
8-[4-(5-cyano-2H-triazol-4-yl)phenoxy]octanoic acid
CID 57457126
10-[4-(5-cyano-2H-triazol-4-yl)phenoxy]decanoic acid
CID 57457127
12-[4-(5-cyano-2H-triazol-4-yl)phenoxy]dodecanoic acid
CID 57457128
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid?
The IUPAC name of 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid (CID 59993994) is 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid?
The canonical SMILES for 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid is N#Cc1n[nH]nc1-c1ccc2cc(OCCCCC(=O)O)ccc2c1.
What is the InChIKey of 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid?
The InChIKey is JGNWUXLQJXRMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-11-16-18(21-22-20-16)14-5-4-13-10-15(7-6-12(13)9-14)25-8-2-1-3-17(23)24/h4-7,9-10H,1-3,8H2,(H,23,24)(H,20,21,22).
What are the key properties of 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid?
5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentanoic acid is sourced from PubChem (CID 59993994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).