7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C14H10BrN7O2S — CID 166207339

IUPAC7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nnc2[nH]c1=O
InChIInChI=1S/C14H10BrN7O2S/c1-7-12(24)17-13-18-19-14(22(13)20-7)25-6-9-4-11(23)21-5-8(15)2-3-10(21)16-9/h2-5H,6H2,1H3,(H,17,18,24)
InChIKeyNWSNOKHCWGRGKZ-UHFFFAOYSA-N
MW420.25 g/mol
LogP1.18
Rot. Bonds3

About 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166207339) has the molecular formula C14H10BrN7O2S and a molecular weight of 420.25 g/mol. Its IUPAC name is 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID166207339
Molecular FormulaC14H10BrN7O2S
Molecular Weight420.25 g/mol
Exact Mass418.98
IUPAC Name7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nnc2[nH]c1=O
InChIInChI=1S/C14H10BrN7O2S/c1-7-12(24)17-13-18-19-14(22(13)20-7)25-6-9-4-11(23)21-5-8(15)2-3-10(21)16-9/h2-5H,6H2,1H3,(H,17,18,24)
InChIKeyNWSNOKHCWGRGKZ-UHFFFAOYSA-N
XLogP1.18
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-bromo-2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 5239498
7-bromo-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4811986
7-bromo-2-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 135558476
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2553758
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 45105163
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
7-bromo-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 9454268
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
CID 61141513
7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 55444507

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 166207339) is 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1nn2c(SCc3cc(=O)n4cc(Br)ccc4n3)nnc2[nH]c1=O.
What is the InChIKey of 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NWSNOKHCWGRGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN7O2S/c1-7-12(24)17-13-18-19-14(22(13)20-7)25-6-9-4-11(23)21-5-8(15)2-3-10(21)16-9/h2-5H,6H2,1H3,(H,17,18,24).
What are the key properties of 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 420.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166207339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).