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

C13H11N3S — CID 801993

IUPAC4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C13H11N3S/c1-16-12(14-15-13(16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,15,17)
InChIKeyMGUHLOGXTXQTPS-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.30
Rot. Bonds1

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

4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 801993) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID801993
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C13H11N3S/c1-16-12(14-15-13(16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,15,17)
InChIKeyMGUHLOGXTXQTPS-UHFFFAOYSA-N
XLogP3.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.30
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 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 801993) is 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cccc3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MGUHLOGXTXQTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-16-12(14-15-13(16)17)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,15,17).
What are the key properties of 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 801993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).