3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C9H17N3OS — CID 115390802

IUPAC3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C9H17N3OS/c1-7(2)6-12-8(4-5-13-3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyAEWSKABYRQSICS-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.79
Rot. Bonds5

About 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390802) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390802
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C9H17N3OS/c1-7(2)6-12-8(4-5-13-3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyAEWSKABYRQSICS-UHFFFAOYSA-N
XLogP1.79
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.79
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-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 999588
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
3-(methoxymethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390083

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 115390802) is 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is COCCc1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AEWSKABYRQSICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7(2)6-12-8(4-5-13-3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 215.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).