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

C11H21N3S — CID 115390826

IUPAC4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCC(C)c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H21N3S/c1-5-6-9(4)10-12-13-11(15)14(10)7-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeySPHVVKCAKPKFJM-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.50
Rot. Bonds5

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

4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390826) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390826
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCC(C)c1n[nH]c(=S)n1CC(C)C
InChIInChI=1S/C11H21N3S/c1-5-6-9(4)10-12-13-11(15)14(10)7-8(2)3/h8-9H,5-7H2,1-4H3,(H,13,15)
InChIKeySPHVVKCAKPKFJM-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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

3-amino-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 23737474
3-(2-methylbutyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114875266
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
4-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 115390887
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
3-(2-ethylfuran-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 114103145
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
4-(2-methylpropyl)-3-[1-(2-methylpropyl)cyclopentyl]-1H-1,2,4-triazole-5-thione
CID 115390958

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390826) is 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione is CCCC(C)c1n[nH]c(=S)n1CC(C)C.
What is the InChIKey of 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SPHVVKCAKPKFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-5-6-9(4)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 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 227.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-pentan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).