[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate

C9H10N6O2S — CID 77061104

IUPAC[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)n1nc2ccccn2c1=O
InChIInChI=1S/C9H10N6O2S/c10-8(12-11)18-5-7(16)15-9(17)14-4-2-1-3-6(14)13-15/h1-4H,5,11H2,(H2,10,12)
InChIKeyBIJXRXZVWSOILQ-UHFFFAOYSA-N
MW266.29 g/mol
LogP-0.94
Rot. Bonds2

About [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate

[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate (PubChem CID 77061104) has the molecular formula C9H10N6O2S and a molecular weight of 266.29 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate
PubChem CID77061104
Molecular FormulaC9H10N6O2S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)n1nc2ccccn2c1=O
InChIInChI=1S/C9H10N6O2S/c10-8(12-11)18-5-7(16)15-9(17)14-4-2-1-3-6(14)13-15/h1-4H,5,11H2,(H2,10,12)
InChIKeyBIJXRXZVWSOILQ-UHFFFAOYSA-N
XLogP-0.94
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55138769
2-[2-(2-hydroxyethylsulfanyl)acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43502529
(2R)-2-amino-3-[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]sulfanylpropanoic acid
CID 61145985
1-[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid
CID 62060082
2-[2-(3-amino-5-methylpiperidin-1-yl)acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79993273
2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
CID 116618681
2-[2-(4-amino-3-methylpiperidin-1-yl)acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79873968
2-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63264250
2-hydroxy-3-[[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetyl]amino]propanamide
CID 107261312
2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzohydrazide
CID 63577897
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 42929839

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate (CID 77061104) is [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate is NN=C(N)SCC(=O)n1nc2ccccn2c1=O.
What is the InChIKey of [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate?
The InChIKey is BIJXRXZVWSOILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S/c10-8(12-11)18-5-7(16)15-9(17)14-4-2-1-3-6(14)13-15/h1-4H,5,11H2,(H2,10,12).
What are the key properties of [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate?
[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate has a molecular weight of 266.29 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77061104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).