2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H13BrFN3O — CID 55155538

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccc(F)cc2Br)nc2n1CCCC2
InChIInChI=1S/C13H13BrFN3O/c14-11-7-10(15)5-4-9(11)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7H,1-3,6,8H2
InChIKeySSEOHCSFRNPCOS-UHFFFAOYSA-N
MW326.17 g/mol
LogP2.33
Rot. Bonds2

About 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55155538) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55155538
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccc(F)cc2Br)nc2n1CCCC2
InChIInChI=1S/C13H13BrFN3O/c14-11-7-10(15)5-4-9(11)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7H,1-3,6,8H2
InChIKeySSEOHCSFRNPCOS-UHFFFAOYSA-N
XLogP2.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55155538) is 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2ccc(F)cc2Br)nc2n1CCCC2.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SSEOHCSFRNPCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c14-11-7-10(15)5-4-9(11)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7H,1-3,6,8H2.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 326.17 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55155538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).