3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C7H7BrN4O2S — CID 131219281

IUPAC3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cc(Br)no2)n[nH]c1=O
InChIInChI=1S/C7H7BrN4O2S/c1-12-6(13)9-10-7(12)15-3-4-2-5(8)11-14-4/h2H,3H2,1H3,(H,9,13)
InChIKeyXFBUIGPHTAMZBG-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.15
Rot. Bonds3

About 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 131219281) has the molecular formula C7H7BrN4O2S and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID131219281
Molecular FormulaC7H7BrN4O2S
Molecular Weight291.13 g/mol
Exact Mass289.95
IUPAC Name3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCc2cc(Br)no2)n[nH]c1=O
InChIInChI=1S/C7H7BrN4O2S/c1-12-6(13)9-10-7(12)15-3-4-2-5(8)11-14-4/h2H,3H2,1H3,(H,9,13)
InChIKeyXFBUIGPHTAMZBG-UHFFFAOYSA-N
XLogP1.15
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 131219281) is 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCc2cc(Br)no2)n[nH]c1=O.
What is the InChIKey of 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is XFBUIGPHTAMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2S/c1-12-6(13)9-10-7(12)15-3-4-2-5(8)11-14-4/h2H,3H2,1H3,(H,9,13).
What are the key properties of 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 291.13 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 131219281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).