5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione

C13H11N3OS — CID 11118707

IUPAC5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(COc2ccc3ccccc3c2)[nH][nH]1
InChIInChI=1S/C13H11N3OS/c18-13-14-12(15-16-13)8-17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,14,15,16,18)
InChIKeyDYJPNLYPJYBJMR-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.20
Rot. Bonds3

About 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 11118707) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID11118707
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(COc2ccc3ccccc3c2)[nH][nH]1
InChIInChI=1S/C13H11N3OS/c18-13-14-12(15-16-13)8-17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,14,15,16,18)
InChIKeyDYJPNLYPJYBJMR-UHFFFAOYSA-N
XLogP3.20
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 11118707) is 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(COc2ccc3ccccc3c2)[nH][nH]1.
What is the InChIKey of 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is DYJPNLYPJYBJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c18-13-14-12(15-16-13)8-17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,14,15,16,18).
What are the key properties of 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 257.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-2-yloxymethyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 11118707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).