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

C20H17N3OS — CID 936232

IUPAC4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2cccc3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C20H17N3OS/c25-20-22-21-19(23(20)13-15-7-2-1-3-8-15)14-24-18-12-6-10-16-9-4-5-11-17(16)18/h1-12H,13-14H2,(H,22,25)
InChIKeyLFJWRVSQJQBNJF-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.72
Rot. Bonds5

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

4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 936232) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID936232
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2cccc3ccccc23)n1Cc1ccccc1
InChIInChI=1S/C20H17N3OS/c25-20-22-21-19(23(20)13-15-7-2-1-3-8-15)14-24-18-12-6-10-16-9-4-5-11-17(16)18/h1-12H,13-14H2,(H,22,25)
InChIKeyLFJWRVSQJQBNJF-UHFFFAOYSA-N
XLogP4.72
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 668741
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
4-benzyl-5-(4-ethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863273
5-[(3-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 854799
4-(phenylmethyl)-3-[2-(4-propoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 1903751
3-(1-naphthalen-2-yloxyethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 44243868
4-ethyl-3-(1-naphthalen-2-yloxyethyl)-1H-1,2,4-triazole-5-thione
CID 44244214
3-phenyl-4-[2-(4-phenylmethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 146562866
5-((Naphthalen-1-yloxy)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 726023
4-Benzyl-5-((3,4-Dimethylphenoxy)Methyl)-4H-1,2,4-Triazole-3-Thiol
CID 1265296

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione (CID 936232) is 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2cccc3ccccc23)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LFJWRVSQJQBNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c25-20-22-21-19(23(20)13-15-7-2-1-3-8-15)14-24-18-12-6-10-16-9-4-5-11-17(16)18/h1-12H,13-14H2,(H,22,25).
What are the key properties of 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 347.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 936232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).