2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C11H9ClN4OS — CID 43320533

IUPAC2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2nc(CCl)cs2)nc2ccccn12
InChIInChI=1S/C11H9ClN4OS/c12-5-8-7-18-10(13-8)6-16-11(17)15-4-2-1-3-9(15)14-16/h1-4,7H,5-6H2
InChIKeyPIFZKTAWJSNSRL-UHFFFAOYSA-N
MW280.74 g/mol
LogP1.74
Rot. Bonds3

About 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43320533) has the molecular formula C11H9ClN4OS and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43320533
Molecular FormulaC11H9ClN4OS
Molecular Weight280.74 g/mol
Exact Mass280.02
IUPAC Name2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2nc(CCl)cs2)nc2ccccn12
InChIInChI=1S/C11H9ClN4OS/c12-5-8-7-18-10(13-8)6-16-11(17)15-4-2-1-3-9(15)14-16/h1-4,7H,5-6H2
InChIKeyPIFZKTAWJSNSRL-UHFFFAOYSA-N
XLogP1.74
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43320533) is 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2nc(CCl)cs2)nc2ccccn12.
What is the InChIKey of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PIFZKTAWJSNSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS/c12-5-8-7-18-10(13-8)6-16-11(17)15-4-2-1-3-9(15)14-16/h1-4,7H,5-6H2.
What are the key properties of 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 280.74 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43320533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).