5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one

C7H6BrN5OS — CID 114791134

IUPAC5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Br)n[nH]1
InChIInChI=1S/C7H6BrN5OS/c1-3-11-7(13-12-3)15-6-4(8)5(14)9-2-10-6/h2H,1H3,(H,9,10,14)(H,11,12,13)
InChIKeyXCEVOSDVFFXKMS-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.11
Rot. Bonds2

About 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one

5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 114791134) has the molecular formula C7H6BrN5OS and a molecular weight of 288.13 g/mol. Its IUPAC name is 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID114791134
Molecular FormulaC7H6BrN5OS
Molecular Weight288.13 g/mol
Exact Mass286.95
IUPAC Name5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one
SMILESCc1nc(Sc2nc[nH]c(=O)c2Br)n[nH]1
InChIInChI=1S/C7H6BrN5OS/c1-3-11-7(13-12-3)15-6-4(8)5(14)9-2-10-6/h2H,1H3,(H,9,10,14)(H,11,12,13)
InChIKeyXCEVOSDVFFXKMS-UHFFFAOYSA-N
XLogP1.11
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 114791285
5-bromo-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 106924229
5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one
CID 114790965
5-bromo-4-(4-propan-2-ylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 114790983
3-bromo-5-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 114837975
5-bromo-3-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 103583844
5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 62000235
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromo-1H-pyrimidin-6-one
CID 114790995
4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one
CID 114585557
5-bromo-4-(3,4-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 114791075
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
6-bromo-8-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]imidazo[1,2-a]pyrazine
CID 79947218

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one (CID 114791134) is 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one is Cc1nc(Sc2nc[nH]c(=O)c2Br)n[nH]1.
What is the InChIKey of 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XCEVOSDVFFXKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5OS/c1-3-11-7(13-12-3)15-6-4(8)5(14)9-2-10-6/h2H,1H3,(H,9,10,14)(H,11,12,13).
What are the key properties of 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one?
5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 288.13 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114791134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).