3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C13H20BrN5S — CID 999588

IUPAC3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2CC(C)C)c(C)c1Br
InChIInChI=1S/C13H20BrN5S/c1-8(2)7-18-11(15-16-13(18)20)5-6-19-10(4)12(14)9(3)17-19/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyUWAYIQCHVWHPHE-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.42
Rot. Bonds5

About 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 999588) has the molecular formula C13H20BrN5S and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID999588
Molecular FormulaC13H20BrN5S
Molecular Weight358.31 g/mol
Exact Mass357.06
IUPAC Name3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCc1nn(CCc2n[nH]c(=S)n2CC(C)C)c(C)c1Br
InChIInChI=1S/C13H20BrN5S/c1-8(2)7-18-11(15-16-13(18)20)5-6-19-10(4)12(14)9(3)17-19/h8H,5-7H2,1-4H3,(H,16,20)
InChIKeyUWAYIQCHVWHPHE-UHFFFAOYSA-N
XLogP3.42
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 999588) is 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is Cc1nn(CCc2n[nH]c(=S)n2CC(C)C)c(C)c1Br.
What is the InChIKey of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UWAYIQCHVWHPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5S/c1-8(2)7-18-11(15-16-13(18)20)5-6-19-10(4)12(14)9(3)17-19/h8H,5-7H2,1-4H3,(H,16,20).
What are the key properties of 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 358.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 999588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).