4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride

C20H25ClN4OS — CID 171700164

IUPAC4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(COc2cccc3ccccc23)nnc1SCCN1CCCC1
InChIInChI=1S/C20H24N4OS.ClH/c1-23-19(21-22-20(23)26-14-13-24-11-4-5-12-24)15-25-18-10-6-8-16-7-2-3-9-17(16)18;/h2-3,6-10H,4-5,11-15H2,1H3;1H
InChIKeyIRBUIIWTDAZESU-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.16
Rot. Bonds7

About 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride

4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride (PubChem CID 171700164) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride
PubChem CID171700164
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(COc2cccc3ccccc23)nnc1SCCN1CCCC1
InChIInChI=1S/C20H24N4OS.ClH/c1-23-19(21-22-20(23)26-14-13-24-11-4-5-12-24)15-25-18-10-6-8-16-7-2-3-9-17(16)18;/h2-3,6-10H,4-5,11-15H2,1H3;1H
InChIKeyIRBUIIWTDAZESU-UHFFFAOYSA-N
XLogP4.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride?
The IUPAC name of 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride (CID 171700164) is 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride?
The canonical SMILES for 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride is Cl.Cn1c(COc2cccc3ccccc23)nnc1SCCN1CCCC1.
What is the InChIKey of 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride?
The InChIKey is IRBUIIWTDAZESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.ClH/c1-23-19(21-22-20(23)26-14-13-24-11-4-5-12-24)15-25-18-10-6-8-16-7-2-3-9-17(16)18;/h2-3,6-10H,4-5,11-15H2,1H3;1H.
What are the key properties of 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride?
4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride has a molecular weight of 404.97 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(naphthalen-1-yloxymethyl)-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 171700164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).