3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione

C9H9BrN4S — CID 115389556

IUPAC3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cncc(Br)c2)n[nH]c1=S
InChIInChI=1S/C9H9BrN4S/c1-2-14-8(12-13-9(14)15)6-3-7(10)5-11-4-6/h3-5H,2H2,1H3,(H,13,15)
InChIKeyLUDWAPJXKGPNRJ-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.79
Rot. Bonds2

About 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389556) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID115389556
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cncc(Br)c2)n[nH]c1=S
InChIInChI=1S/C9H9BrN4S/c1-2-14-8(12-13-9(14)15)6-3-7(10)5-11-4-6/h3-5H,2H2,1H3,(H,13,15)
InChIKeyLUDWAPJXKGPNRJ-UHFFFAOYSA-N
XLogP2.79
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.79
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-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 40585379
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
4-ethyl-3-(5-ethylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 756797
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 94830222
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565
3-(5-bromo-1-benzofuran-2-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3972700
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
4-ethyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 842950

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 115389556) is 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cncc(Br)c2)n[nH]c1=S.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LUDWAPJXKGPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c1-2-14-8(12-13-9(14)15)6-3-7(10)5-11-4-6/h3-5H,2H2,1H3,(H,13,15).
What are the key properties of 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).