11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid

C24H28N4O3 — CID 59993997

IUPAC11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCCCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C24H28N4O3/c25-17-22-24(27-28-26-22)20-11-10-19-16-21(13-12-18(19)15-20)31-14-8-6-4-2-1-3-5-7-9-23(29)30/h10-13,15-16H,1-9,14H2,(H,29,30)(H,26,27,28)
InChIKeyZQQORXJWQPWGTN-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.47
Rot. Bonds13

About 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid

11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid (PubChem CID 59993997) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid.

Molecular Properties

Compound Name11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
PubChem CID59993997
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCCCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C24H28N4O3/c25-17-22-24(27-28-26-22)20-11-10-19-16-21(13-12-18(19)15-20)31-14-8-6-4-2-1-3-5-7-9-23(29)30/h10-13,15-16H,1-9,14H2,(H,29,30)(H,26,27,28)
InChIKeyZQQORXJWQPWGTN-UHFFFAOYSA-N
XLogP5.47
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[[2,5-bis(trifluoromethyl)phenyl]methoxy]naphthalen-1-yl]-2H-triazole-4-carbonitrile
CID 122479069
4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 163910182
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
5-[6-(5-Cyano-1H-[1,2,3]triazol-4-yl)-naphthalen-2-yloxy]-pentanoic acid
CID 59993994
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 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
The IUPAC name of 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid (CID 59993997) is 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid.
What is the SMILES notation for 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
The canonical SMILES for 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid is N#Cc1n[nH]nc1-c1ccc2cc(OCCCCCCCCCCC(=O)O)ccc2c1.
What is the InChIKey of 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
The InChIKey is ZQQORXJWQPWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c25-17-22-24(27-28-26-22)20-11-10-19-16-21(13-12-18(19)15-20)31-14-8-6-4-2-1-3-5-7-9-23(29)30/h10-13,15-16H,1-9,14H2,(H,29,30)(H,26,27,28).
What are the key properties of 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid is sourced from PubChem (CID 59993997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).