1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea

C13H9BrFN5O — CID 50846532

IUPAC1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
SMILESO=C(Nc1ccc2nncn2c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5O/c14-8-1-3-11(10(15)5-8)18-13(21)17-9-2-4-12-19-16-7-20(12)6-9/h1-7H,(H2,17,18,21)
InChIKeyPITLNTVPTQJCOD-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.27
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea

1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea (PubChem CID 50846532) has the molecular formula C13H9BrFN5O and a molecular weight of 350.15 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
PubChem CID50846532
Molecular FormulaC13H9BrFN5O
Molecular Weight350.15 g/mol
Exact Mass349.00
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
SMILESO=C(Nc1ccc2nncn2c1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5O/c14-8-1-3-11(10(15)5-8)18-13(21)17-9-2-4-12-19-16-7-20(12)6-9/h1-7H,(H2,17,18,21)
InChIKeyPITLNTVPTQJCOD-UHFFFAOYSA-N
XLogP3.27
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea (CID 50846532) is 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea is O=C(Nc1ccc2nncn2c1)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
The InChIKey is PITLNTVPTQJCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5O/c14-8-1-3-11(10(15)5-8)18-13(21)17-9-2-4-12-19-16-7-20(12)6-9/h1-7H,(H2,17,18,21).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea?
1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea has a molecular weight of 350.15 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)urea is sourced from PubChem (CID 50846532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).