1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid

C15H13N3O2S — CID 43516936

IUPAC1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc3ccccc3c2)nn1
InChIInChI=1S/C15H13N3O2S/c19-15(20)14-10-18(17-16-14)7-8-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9-10H,7-8H2,(H,19,20)
InChIKeyDGGZZWCZQAWTDW-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.92
Rot. Bonds5

About 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid

1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 43516936) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID43516936
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc3ccccc3c2)nn1
InChIInChI=1S/C15H13N3O2S/c19-15(20)14-10-18(17-16-14)7-8-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9-10H,7-8H2,(H,19,20)
InChIKeyDGGZZWCZQAWTDW-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid (CID 43516936) is 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ccc3ccccc3c2)nn1.
What is the InChIKey of 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is DGGZZWCZQAWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15(20)14-10-18(17-16-14)7-8-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9-10H,7-8H2,(H,19,20).
What are the key properties of 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 299.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43516936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).