5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one

C6H4BrN5OS — CID 114790965

IUPAC5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ncn[nH]2)c1Br
InChIInChI=1S/C6H4BrN5OS/c7-3-4(13)8-1-9-5(3)14-6-10-2-11-12-6/h1-2H,(H,8,9,13)(H,10,11,12)
InChIKeyNRHISDCGXNNYHG-UHFFFAOYSA-N
MW274.10 g/mol
LogP0.80
Rot. Bonds2

About 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114790965) has the molecular formula C6H4BrN5OS and a molecular weight of 274.10 g/mol. Its IUPAC name is 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114790965
Molecular FormulaC6H4BrN5OS
Molecular Weight274.10 g/mol
Exact Mass272.93
IUPAC Name5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2ncn[nH]2)c1Br
InChIInChI=1S/C6H4BrN5OS/c7-3-4(13)8-1-9-5(3)14-6-10-2-11-12-6/h1-2H,(H,8,9,13)(H,10,11,12)
InChIKeyNRHISDCGXNNYHG-UHFFFAOYSA-N
XLogP0.80
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one (CID 114790965) is 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2ncn[nH]2)c1Br.
What is the InChIKey of 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is NRHISDCGXNNYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN5OS/c7-3-4(13)8-1-9-5(3)14-6-10-2-11-12-6/h1-2H,(H,8,9,13)(H,10,11,12).
What are the key properties of 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 274.10 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114790965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).