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

C19H15N3OS — CID 726023

IUPAC3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C19H15N3OS/c24-19-21-20-18(22(19)15-9-2-1-3-10-15)13-23-17-12-6-8-14-7-4-5-11-16(14)17/h1-12H,13H2,(H,21,24)
InChIKeyMXVHEZOEAAPXQC-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.66
Rot. Bonds4

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

3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 726023) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID726023
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C19H15N3OS/c24-19-21-20-18(22(19)15-9-2-1-3-10-15)13-23-17-12-6-8-14-7-4-5-11-16(14)17/h1-12H,13H2,(H,21,24)
InChIKeyMXVHEZOEAAPXQC-UHFFFAOYSA-N
XLogP4.66
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.66
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

2,4-Dihydro-4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 764365
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 978233
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333
4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 767150
5-[(3-Methylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764335
3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 769933
4-(4-Methylphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole-3-thiol
CID 769940
4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 769943
5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 720676
5-[(2-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 726013

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 726023) is 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2cccc3ccccc23)n1-c1ccccc1.
What is the InChIKey of 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MXVHEZOEAAPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c24-19-21-20-18(22(19)15-9-2-1-3-10-15)13-23-17-12-6-8-14-7-4-5-11-16(14)17/h1-12H,13H2,(H,21,24).
What are the key properties of 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yloxymethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 726023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).