5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione

C15H15N3OS — CID 91574363

IUPAC5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc2cc(C(C)c3nc(=S)[nH][nH]3)ccc2c1
InChIInChI=1S/C15H15N3OS/c1-9(14-16-15(20)18-17-14)10-3-4-12-8-13(19-2)6-5-11(12)7-10/h3-9H,1-2H3,(H2,16,17,18,20)
InChIKeyXAQCWZXSXYQLRT-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.78
Rot. Bonds3

About 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 91574363) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID91574363
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc2cc(C(C)c3nc(=S)[nH][nH]3)ccc2c1
InChIInChI=1S/C15H15N3OS/c1-9(14-16-15(20)18-17-14)10-3-4-12-8-13(19-2)6-5-11(12)7-10/h3-9H,1-2H3,(H2,16,17,18,20)
InChIKeyXAQCWZXSXYQLRT-UHFFFAOYSA-N
XLogP3.78
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 10518322
2-(6-methoxynaphthalen-2-yl)-N,N'-dimethylethanimidamide;hydrochloride
CID 45260081
2-(6-methoxynaphthalen-2-yl)-N,N'-dimethylethanimidamide
CID 44292711
5-[2-(3-Fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82304813
5-(Naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 11118707
5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol
CID 3619630
N'-hydroxy-2-(6-methoxynaphthalen-2-yl)ethanimidamide
CID 53821401
4-[(3-methoxynaphthalen-2-yl)methyl]-3H-1,2,3,5-oxathiadiazole
CID 57098102
5-(4-Methoxy-2,6-dimethylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 71147900
3-Imino-6-methoxybenzo[f]isoindol-1-amine
CID 85602516
N'-hydroxy-2-(6-methoxynaphthalen-2-yl)ethanimidamide
CID 88608059
5-[3-(2-Methoxyphenyl)-4-methylphenyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 91083984

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 91574363) is 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc2cc(C(C)c3nc(=S)[nH][nH]3)ccc2c1.
What is the InChIKey of 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XAQCWZXSXYQLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-9(14-16-15(20)18-17-14)10-3-4-12-8-13(19-2)6-5-11(12)7-10/h3-9H,1-2H3,(H2,16,17,18,20).
What are the key properties of 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 285.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 91574363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).