3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one

C14H22BrN5O — CID 105343168

IUPAC3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(CCCCCCCCCBr)nnc21
InChIInChI=1S/C14H22BrN5O/c1-19-13-12(11-16-19)14(21)20(18-17-13)10-8-6-4-2-3-5-7-9-15/h11H,2-10H2,1H3
InChIKeyIAZBIWGCWAJMGJ-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.65
Rot. Bonds9

About 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one

3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 105343168) has the molecular formula C14H22BrN5O and a molecular weight of 356.27 g/mol. Its IUPAC name is 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID105343168
Molecular FormulaC14H22BrN5O
Molecular Weight356.27 g/mol
Exact Mass355.10
IUPAC Name3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(CCCCCCCCCBr)nnc21
InChIInChI=1S/C14H22BrN5O/c1-19-13-12(11-16-19)14(21)20(18-17-13)10-8-6-4-2-3-5-7-9-15/h11H,2-10H2,1H3
InChIKeyIAZBIWGCWAJMGJ-UHFFFAOYSA-N
XLogP2.65
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethylsulfanylpropyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103744176
5-(4-bromobutyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 63277468
3-[(2R)-2-aminopropyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103934867
3-(3-methoxy-2-oxopropyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107507832
3-[2-(4-butoxyphenyl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 100634454
3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 167822338
3-[(6-chloropyridazin-3-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 104514014
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 80609361
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 136513641
3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107113919
7-methyl-3-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[5,4-d]triazin-4-one
CID 102819861
3-[(3-amino-2-fluorophenyl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107347731

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one (CID 105343168) is 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(CCCCCCCCCBr)nnc21.
What is the InChIKey of 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is IAZBIWGCWAJMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O/c1-19-13-12(11-16-19)14(21)20(18-17-13)10-8-6-4-2-3-5-7-9-15/h11H,2-10H2,1H3.
What are the key properties of 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 356.27 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 105343168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).