3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C9H9BrN4OS — CID 63963474

IUPAC3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(Br)n2)n[nH]c1=O
InChIInChI=1S/C9H9BrN4OS/c1-2-14-8(15)12-13-9(14)16-7-5-3-4-6(10)11-7/h3-5H,2H2,1H3,(H,12,15)
InChIKeyCVEICLMJRNNKES-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.90
Rot. Bonds3

About 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 63963474) has the molecular formula C9H9BrN4OS and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID63963474
Molecular FormulaC9H9BrN4OS
Molecular Weight301.17 g/mol
Exact Mass299.97
IUPAC Name3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(Br)n2)n[nH]c1=O
InChIInChI=1S/C9H9BrN4OS/c1-2-14-8(15)12-13-9(14)16-7-5-3-4-6(10)11-7/h3-5H,2H2,1H3,(H,12,15)
InChIKeyCVEICLMJRNNKES-UHFFFAOYSA-N
XLogP1.90
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(6-chloro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63588823
3-[(6-hydrazinyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80928895
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 114047902
4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80892160
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373
3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 80891780
3-(4-aminopyrimidin-2-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 116798257
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 55239148
4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928901
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
3-[[6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892539
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 63963474) is 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cccc(Br)n2)n[nH]c1=O.
What is the InChIKey of 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is CVEICLMJRNNKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4OS/c1-2-14-8(15)12-13-9(14)16-7-5-3-4-6(10)11-7/h3-5H,2H2,1H3,(H,12,15).
What are the key properties of 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 301.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63963474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).