3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C16H11N3OS — CID 660813

IUPAC3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12
InChIInChI=1S/C16H11N3OS/c21-16-18-17-15(14-9-4-10-20-14)19(16)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H,18,21)
InChIKeyWVNOAQWHYJSWPK-UHFFFAOYSA-N
MW293.35 g/mol
LogP4.34
Rot. Bonds2

About 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 660813) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID660813
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12
InChIInChI=1S/C16H11N3OS/c21-16-18-17-15(14-9-4-10-20-14)19(16)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H,18,21)
InChIKeyWVNOAQWHYJSWPK-UHFFFAOYSA-N
XLogP4.34
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 660813) is 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12.
What is the InChIKey of 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WVNOAQWHYJSWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c21-16-18-17-15(14-9-4-10-20-14)19(16)13-8-3-6-11-5-1-2-7-12(11)13/h1-10H,(H,18,21).
What are the key properties of 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 293.35 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 660813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).