4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide

C13H11N5OS — CID 63883470

IUPAC4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2nc3ccccn3c2=O)ccn1
InChIInChI=1S/C13H11N5OS/c14-12(20)10-7-9(4-5-15-10)8-18-13(19)17-6-2-1-3-11(17)16-18/h1-7H,8H2,(H2,14,20)
InChIKeyIZNMSUKXHNCGJB-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.57
Rot. Bonds3

About 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide

4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63883470) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide
PubChem CID63883470
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Cn2nc3ccccn3c2=O)ccn1
InChIInChI=1S/C13H11N5OS/c14-12(20)10-7-9(4-5-15-10)8-18-13(19)17-6-2-1-3-11(17)16-18/h1-7H,8H2,(H2,14,20)
InChIKeyIZNMSUKXHNCGJB-UHFFFAOYSA-N
XLogP0.57
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide (CID 63883470) is 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide is NC(=S)c1cc(Cn2nc3ccccn3c2=O)ccn1.
What is the InChIKey of 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is IZNMSUKXHNCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c14-12(20)10-7-9(4-5-15-10)8-18-13(19)17-6-2-1-3-11(17)16-18/h1-7H,8H2,(H2,14,20).
What are the key properties of 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide?
4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 285.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).