3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C15H15N3O2S — CID 4667580

IUPAC3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S
InChIInChI=1S/C15H15N3O2S/c1-20-7-6-18-14(16-17-15(18)21)12-8-10-4-2-3-5-11(10)9-13(12)19/h2-5,8-9,19H,6-7H2,1H3,(H,17,21)
InChIKeyYKTCLWYOPQMADD-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.11
Rot. Bonds4

About 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4667580) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4667580
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S
InChIInChI=1S/C15H15N3O2S/c1-20-7-6-18-14(16-17-15(18)21)12-8-10-4-2-3-5-11(10)9-13(12)19/h2-5,8-9,19H,6-7H2,1H3,(H,17,21)
InChIKeyYKTCLWYOPQMADD-UHFFFAOYSA-N
XLogP3.11
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
1-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-2-naphthol
CID 135630533
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 135665922
4-[2-(4-hydroxyphenyl)ethyl]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 172443558
3-(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)-2-naphthol
CID 699553
3-[4-Benzyl-5-sulfanyl-1,2,4-triazol-3-yl]naphthalen-2-ol
CID 802274
4-cyclohexyl-3-(3-hydroxy-2-naphthyl)-1H-1,2,4-triazole-5-thione
CID 3001235
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 140521376
4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 140521405
5-(3-hydroxy-2-naphthyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 699556
1-((1E)-2-{5-[4-(tert-butyl)phenyl]-3-sulfanyl(1,2,4-triazol-4-yl)}-2-azavinyl)naphthalen-2-ol
CID 1934531

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 4667580) is 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S.
What is the InChIKey of 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YKTCLWYOPQMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-20-7-6-18-14(16-17-15(18)21)12-8-10-4-2-3-5-11(10)9-13(12)19/h2-5,8-9,19H,6-7H2,1H3,(H,17,21).
What are the key properties of 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 301.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxynaphthalen-2-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4667580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).