ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate

C17H16N4O3 — CID 101073511

IUPACethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc3cccc(NC(C)=O)c23)nn1
InChIInChI=1S/C17H16N4O3/c1-3-24-17(23)14-10-21(20-19-14)15-9-5-7-12-6-4-8-13(16(12)15)18-11(2)22/h4-10H,3H2,1-2H3,(H,18,22)
InChIKeyQAQSBUJXKNBZTR-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.56
Rot. Bonds4

About ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate

ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate (PubChem CID 101073511) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate
PubChem CID101073511
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Nameethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc3cccc(NC(C)=O)c23)nn1
InChIInChI=1S/C17H16N4O3/c1-3-24-17(23)14-10-21(20-19-14)15-9-5-7-12-6-4-8-13(16(12)15)18-11(2)22/h4-10H,3H2,1-2H3,(H,18,22)
InChIKeyQAQSBUJXKNBZTR-UHFFFAOYSA-N
XLogP2.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate (CID 101073511) is ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc3cccc(NC(C)=O)c23)nn1.
What is the InChIKey of ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate?
The InChIKey is QAQSBUJXKNBZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-3-24-17(23)14-10-21(20-19-14)15-9-5-7-12-6-4-8-13(16(12)15)18-11(2)22/h4-10H,3H2,1-2H3,(H,18,22).
What are the key properties of ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate?
ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(8-acetamidonaphthalen-1-yl)triazole-4-carboxylate is sourced from PubChem (CID 101073511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).