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

C21H20N4O5 — CID 59994115

IUPAC2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCCC(C(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C21H20N4O5/c22-12-18-19(24-25-23-18)15-6-5-14-11-16(8-7-13(14)10-15)30-9-3-1-2-4-17(20(26)27)21(28)29/h5-8,10-11,17H,1-4,9H2,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyXRHNPUIQELIVSJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.22
Rot. Bonds10

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

2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid (PubChem CID 59994115) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid.

Molecular Properties

Compound Name2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
PubChem CID59994115
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
SMILESN#Cc1n[nH]nc1-c1ccc2cc(OCCCCCC(C(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C21H20N4O5/c22-12-18-19(24-25-23-18)15-6-5-14-11-16(8-7-13(14)10-15)30-9-3-1-2-4-17(20(26)27)21(28)29/h5-8,10-11,17H,1-4,9H2,(H,26,27)(H,28,29)(H,23,24,25)
InChIKeyXRHNPUIQELIVSJ-UHFFFAOYSA-N
XLogP3.22
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
The IUPAC name of 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid (CID 59994115) is 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid.
What is the SMILES notation for 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
The canonical SMILES for 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid is N#Cc1n[nH]nc1-c1ccc2cc(OCCCCCC(C(=O)O)C(=O)O)ccc2c1.
What is the InChIKey of 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
The InChIKey is XRHNPUIQELIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c22-12-18-19(24-25-23-18)15-6-5-14-11-16(8-7-13(14)10-15)30-9-3-1-2-4-17(20(26)27)21(28)29/h5-8,10-11,17H,1-4,9H2,(H,26,27)(H,28,29)(H,23,24,25).
What are the key properties of 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?
2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid has a molecular weight of 408.41 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid is sourced from PubChem (CID 59994115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).