5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine

C12H14BrFN4OS — CID 135265846

IUPAC5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCCOCn1nc(SC)nc1-c1ncc(Br)cc1F
InChIInChI=1S/C12H14BrFN4OS/c1-3-4-19-7-18-11(16-12(17-18)20-2)10-9(14)5-8(13)6-15-10/h5-6H,3-4,7H2,1-2H3
InChIKeyMZMPIPIKWPHHQJ-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.35
Rot. Bonds6

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

5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 135265846) has the molecular formula C12H14BrFN4OS and a molecular weight of 361.24 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID135265846
Molecular FormulaC12H14BrFN4OS
Molecular Weight361.24 g/mol
Exact Mass360.01
IUPAC Name5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCCOCn1nc(SC)nc1-c1ncc(Br)cc1F
InChIInChI=1S/C12H14BrFN4OS/c1-3-4-19-7-18-11(16-12(17-18)20-2)10-9(14)5-8(13)6-15-10/h5-6H,3-4,7H2,1-2H3
InChIKeyMZMPIPIKWPHHQJ-UHFFFAOYSA-N
XLogP3.35
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine (CID 135265846) is 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine is CCCOCn1nc(SC)nc1-c1ncc(Br)cc1F.
What is the InChIKey of 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is MZMPIPIKWPHHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4OS/c1-3-4-19-7-18-11(16-12(17-18)20-2)10-9(14)5-8(13)6-15-10/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine?
5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 361.24 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 135265846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).