2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H9ClN4O — CID 116618625

IUPAC2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccncc2Cl)nc2ccccn12
InChIInChI=1S/C12H9ClN4O/c13-10-7-14-5-4-9(10)8-17-12(18)16-6-2-1-3-11(16)15-17/h1-7H,8H2
InChIKeyIBXAJUPENIVFBN-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.59
Rot. Bonds2

About 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 116618625) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID116618625
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2ccncc2Cl)nc2ccccn12
InChIInChI=1S/C12H9ClN4O/c13-10-7-14-5-4-9(10)8-17-12(18)16-6-2-1-3-11(16)15-17/h1-7H,8H2
InChIKeyIBXAJUPENIVFBN-UHFFFAOYSA-N
XLogP1.59
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 116618625) is 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2ccncc2Cl)nc2ccccn12.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is IBXAJUPENIVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-10-7-14-5-4-9(10)8-17-12(18)16-6-2-1-3-11(16)15-17/h1-7H,8H2.
What are the key properties of 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 260.68 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 116618625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).