3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione

C18H13N3S — CID 46848500

IUPAC3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1nc(-c2cccc3ccccc23)n(-c2ccccc2)[nH]1
InChIInChI=1S/C18H13N3S/c22-18-19-17(21(20-18)14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12H,(H,20,22)
InChIKeyGQCDRTUDUVTFAZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.75
Rot. Bonds2

About 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione

3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 46848500) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID46848500
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC Name3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1nc(-c2cccc3ccccc23)n(-c2ccccc2)[nH]1
InChIInChI=1S/C18H13N3S/c22-18-19-17(21(20-18)14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12H,(H,20,22)
InChIKeyGQCDRTUDUVTFAZ-UHFFFAOYSA-N
XLogP4.75
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
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 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione (CID 46848500) is 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione is S=c1nc(-c2cccc3ccccc23)n(-c2ccccc2)[nH]1.
What is the InChIKey of 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GQCDRTUDUVTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c22-18-19-17(21(20-18)14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12H,(H,20,22).
What are the key properties of 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione?
3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 303.39 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46848500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).