4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 113300452

IUPAC4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(Cc2ccccc2C)n[nH]c1=S
InChIInChI=1S/C13H17N3OS/c1-10-5-3-4-6-11(10)9-12-14-15-13(18)16(12)7-8-17-2/h3-6H,7-9H2,1-2H3,(H,15,18)
InChIKeyYPBDFRLHAIMNLF-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.49
Rot. Bonds5

About 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 113300452) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID113300452
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(Cc2ccccc2C)n[nH]c1=S
InChIInChI=1S/C13H17N3OS/c1-10-5-3-4-6-11(10)9-12-14-15-13(18)16(12)7-8-17-2/h3-6H,7-9H2,1-2H3,(H,15,18)
InChIKeyYPBDFRLHAIMNLF-UHFFFAOYSA-N
XLogP2.49
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.49
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

3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391125
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
1-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]benzimidazole
CID 16996191
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
[4-(2-methoxyethyl)-5-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]methanol
CID 115395928
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102
4-(2-methoxyethyl)-3-(2-methylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 115391281
3-[4-(2-methoxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
CID 82442056
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 113300452) is 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is COCCn1c(Cc2ccccc2C)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YPBDFRLHAIMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-5-3-4-6-11(10)9-12-14-15-13(18)16(12)7-8-17-2/h3-6H,7-9H2,1-2H3,(H,15,18).
What are the key properties of 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).