4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide

C13H10FN5OS — CID 66271545

IUPAC4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Cn2nc3cnccn3c2=O)c1
InChIInChI=1S/C13H10FN5OS/c14-10-2-1-8(12(15)21)5-9(10)7-19-13(20)18-4-3-16-6-11(18)17-19/h1-6H,7H2,(H2,15,21)
InChIKeyJNROCZDLCPJJFP-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.71
Rot. Bonds3

About 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide

4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide (PubChem CID 66271545) has the molecular formula C13H10FN5OS and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide
PubChem CID66271545
Molecular FormulaC13H10FN5OS
Molecular Weight303.32 g/mol
Exact Mass303.06
IUPAC Name4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Cn2nc3cnccn3c2=O)c1
InChIInChI=1S/C13H10FN5OS/c14-10-2-1-8(12(15)21)5-9(10)7-19-13(20)18-4-3-16-6-11(18)17-19/h1-6H,7H2,(H2,15,21)
InChIKeyJNROCZDLCPJJFP-UHFFFAOYSA-N
XLogP0.71
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.71
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-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide (CID 66271545) is 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(F)c(Cn2nc3cnccn3c2=O)c1.
What is the InChIKey of 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
The InChIKey is JNROCZDLCPJJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5OS/c14-10-2-1-8(12(15)21)5-9(10)7-19-13(20)18-4-3-16-6-11(18)17-19/h1-6H,7H2,(H2,15,21).
What are the key properties of 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide?
4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide has a molecular weight of 303.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 66271545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).