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

C12H14N4OS — CID 65497249

IUPAC2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(Cn2nc3ccccn3c2=O)CC1
InChIInChI=1S/C12H14N4OS/c13-9(18)7-12(4-5-12)8-16-11(17)15-6-2-1-3-10(15)14-16/h1-3,6H,4-5,7-8H2,(H2,13,18)
InChIKeySWJUDEHVTRLHBO-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.95
Rot. Bonds4

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

2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65497249) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65497249
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(Cn2nc3ccccn3c2=O)CC1
InChIInChI=1S/C12H14N4OS/c13-9(18)7-12(4-5-12)8-16-11(17)15-6-2-1-3-10(15)14-16/h1-3,6H,4-5,7-8H2,(H2,13,18)
InChIKeySWJUDEHVTRLHBO-UHFFFAOYSA-N
XLogP0.95
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide (CID 65497249) is 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(Cn2nc3ccccn3c2=O)CC1.
What is the InChIKey of 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is SWJUDEHVTRLHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-9(18)7-12(4-5-12)8-16-11(17)15-6-2-1-3-10(15)14-16/h1-3,6H,4-5,7-8H2,(H2,13,18).
What are the key properties of 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 262.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65497249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).