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

C16H16N4O3 — CID 70797069

IUPAC4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
SMILESNc1n[nH]nc1-c1ccc(OCCCC(=O)O)c2ccccc12
InChIInChI=1S/C16H16N4O3/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)(H3,17,18,19,20)
InChIKeyLZRKFSDHUPSSPB-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.45
Rot. Bonds6

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

4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid (PubChem CID 70797069) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
PubChem CID70797069
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
SMILESNc1n[nH]nc1-c1ccc(OCCCC(=O)O)c2ccccc12
InChIInChI=1S/C16H16N4O3/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)(H3,17,18,19,20)
InChIKeyLZRKFSDHUPSSPB-UHFFFAOYSA-N
XLogP2.45
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.45
H-Bond Donors ≤ 53
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
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
6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid
CID 59994109
2-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxyacetic acid
CID 70797067
4-[4-(5-amino-2H-triazol-4-yl)phenoxy]butanoic acid
CID 70797068
11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
CID 142911229
5-(4-butoxynaphthalen-1-yl)-2H-triazole-4-carbonitrile;formic acid
CID 143165779

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The IUPAC name of 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid (CID 70797069) is 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid.
What is the SMILES notation for 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The canonical SMILES for 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid is Nc1n[nH]nc1-c1ccc(OCCCC(=O)O)c2ccccc12.
What is the InChIKey of 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
The InChIKey is LZRKFSDHUPSSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/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)(H3,17,18,19,20).
What are the key properties of 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid?
4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-amino-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid is sourced from PubChem (CID 70797069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).