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

C12H15N3OS — CID 1092713

IUPAC3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(OCc2n[nH]c(=S)n2C)c1C
InChIInChI=1S/C12H15N3OS/c1-8-5-4-6-10(9(8)2)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyAHIOBQBRBKGXLJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.67
Rot. Bonds3

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

3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 1092713) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID1092713
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(OCc2n[nH]c(=S)n2C)c1C
InChIInChI=1S/C12H15N3OS/c1-8-5-4-6-10(9(8)2)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyAHIOBQBRBKGXLJ-UHFFFAOYSA-N
XLogP2.67
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.67
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-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 1092713) is 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cccc(OCc2n[nH]c(=S)n2C)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AHIOBQBRBKGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-5-4-6-10(9(8)2)16-7-11-13-14-12(17)15(11)3/h4-6H,7H2,1-3H3,(H,14,17).
What are the key properties of 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1092713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).