3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one

C15H15ClFN5O2 — CID 25139311

IUPAC3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H15ClFN5O2/c1-3-4-5-24-13-7-12(11(17)6-10(13)16)22-15(23)9-8-18-21(2)14(9)19-20-22/h6-8H,3-5H2,1-2H3
InChIKeyYGANLYRQXXMNJF-UHFFFAOYSA-N
MW351.77 g/mol
LogP2.49
Rot. Bonds5

About 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one

3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25139311) has the molecular formula C15H15ClFN5O2 and a molecular weight of 351.77 g/mol. Its IUPAC name is 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID25139311
Molecular FormulaC15H15ClFN5O2
Molecular Weight351.77 g/mol
Exact Mass351.09
IUPAC Name3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H15ClFN5O2/c1-3-4-5-24-13-7-12(11(17)6-10(13)16)22-15(23)9-8-18-21(2)14(9)19-20-22/h6-8H,3-5H2,1-2H3
InChIKeyYGANLYRQXXMNJF-UHFFFAOYSA-N
XLogP2.49
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one (CID 25139311) is 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one is CCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is YGANLYRQXXMNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O2/c1-3-4-5-24-13-7-12(11(17)6-10(13)16)22-15(23)9-8-18-21(2)14(9)19-20-22/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 351.77 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25139311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).