5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

C8H6BrFN4S — CID 118030659

IUPAC5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESCSc1n[nH]c(-c2ncc(Br)cc2F)n1
InChIInChI=1S/C8H6BrFN4S/c1-15-8-12-7(13-14-8)6-5(10)2-4(9)3-11-6/h2-3H,1H3,(H,12,13,14)
InChIKeyBEPNYVGZHFEHTH-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.49
Rot. Bonds2

About 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine

5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (PubChem CID 118030659) has the molecular formula C8H6BrFN4S and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
PubChem CID118030659
Molecular FormulaC8H6BrFN4S
Molecular Weight289.13 g/mol
Exact Mass287.95
IUPAC Name5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
SMILESCSc1n[nH]c(-c2ncc(Br)cc2F)n1
InChIInChI=1S/C8H6BrFN4S/c1-15-8-12-7(13-14-8)6-5(10)2-4(9)3-11-6/h2-3H,1H3,(H,12,13,14)
InChIKeyBEPNYVGZHFEHTH-UHFFFAOYSA-N
XLogP2.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The IUPAC name of 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine (CID 118030659) is 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine.
What is the SMILES notation for 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The canonical SMILES for 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is CSc1n[nH]c(-c2ncc(Br)cc2F)n1.
What is the InChIKey of 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
The InChIKey is BEPNYVGZHFEHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN4S/c1-15-8-12-7(13-14-8)6-5(10)2-4(9)3-11-6/h2-3H,1H3,(H,12,13,14).
What are the key properties of 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine?
5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine has a molecular weight of 289.13 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine is sourced from PubChem (CID 118030659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).