N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide

C8H9N5OS — CID 22900969

IUPACN-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide
SMILESCC(=S)NCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C8H9N5OS/c1-5(15)9-3-6-2-7(14)13-8(12-6)10-4-11-13/h2,4H,3H2,1H3,(H,9,15)(H,10,11,12)
InChIKeyOIXLSSBJXKNOFD-UHFFFAOYSA-N
MW223.26 g/mol
LogP-0.15
Rot. Bonds2

About N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide

N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide (PubChem CID 22900969) has the molecular formula C8H9N5OS and a molecular weight of 223.26 g/mol. Its IUPAC name is N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide.

Molecular Properties

Compound NameN-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide
PubChem CID22900969
Molecular FormulaC8H9N5OS
Molecular Weight223.26 g/mol
Exact Mass223.05
IUPAC NameN-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide
SMILESCC(=S)NCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C8H9N5OS/c1-5(15)9-3-6-2-7(14)13-8(12-6)10-4-11-13/h2,4H,3H2,1H3,(H,9,15)(H,10,11,12)
InChIKeyOIXLSSBJXKNOFD-UHFFFAOYSA-N
XLogP-0.15
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide
CID 22160351
5-[[2-aminoethyl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 62688101
5-[[methyl(2-piperazin-1-ylethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 63265821
5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 64083656
5-[[azetidin-3-yl(ethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 66182356
5-[[azetidin-3-yl(methyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 66187822
2-(ethylamino)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 66490209
5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 80398182
5-Methyl-2-(piperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 97619396
5-methyl-2-(methylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455334
2-(ethylaminomethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455340
5-methyl-2-[(propan-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455377

Frequently Asked Questions

What is the IUPAC name of N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide?
The IUPAC name of N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide (CID 22900969) is N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide.
What is the SMILES notation for N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide?
The canonical SMILES for N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide is CC(=S)NCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide?
The InChIKey is OIXLSSBJXKNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5OS/c1-5(15)9-3-6-2-7(14)13-8(12-6)10-4-11-13/h2,4H,3H2,1H3,(H,9,15)(H,10,11,12).
What are the key properties of N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide?
N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide has a molecular weight of 223.26 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]ethanethioamide is sourced from PubChem (CID 22900969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).