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

C11H21N3S — CID 114875266

IUPAC3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)Cc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H21N3S/c1-5-9(4)6-10-12-13-11(15)14(10)7-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeyPQXDZBGYIXKGSC-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.19
Rot. Bonds5

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

3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 114875266) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID114875266
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C)Cc1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H21N3S/c1-5-9(4)6-10-12-13-11(15)14(10)7-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeyPQXDZBGYIXKGSC-UHFFFAOYSA-N
XLogP3.19
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(2-methylbutyl)-1H-1,2,4-triazole-5-thione
CID 114875260
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390826
4-(2-methylpropyl)-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391031
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-[2-(3-methylphenyl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390796
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 999588

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 114875266) is 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CCC(C)Cc1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PQXDZBGYIXKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-5-9(4)6-10-12-13-11(15)14(10)7-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15).
What are the key properties of 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 227.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114875266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).