9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

C13H14N4O2 — CID 135666821

IUPAC9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCCCCOc1ccc2[nH]c(=O)n3ncnc3c2c1
InChIInChI=1S/C13H14N4O2/c1-2-3-6-19-9-4-5-11-10(7-9)12-14-8-15-17(12)13(18)16-11/h4-5,7-8H,2-3,6H2,1H3,(H,16,18)
InChIKeyVBHDCDIPQAJHPR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.75
Rot. Bonds4

About 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one (PubChem CID 135666821) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one.

Molecular Properties

Compound Name9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
PubChem CID135666821
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILESCCCCOc1ccc2[nH]c(=O)n3ncnc3c2c1
InChIInChI=1S/C13H14N4O2/c1-2-3-6-19-9-4-5-11-10(7-9)12-14-8-15-17(12)13(18)16-11/h4-5,7-8H,2-3,6H2,1H3,(H,16,18)
InChIKeyVBHDCDIPQAJHPR-UHFFFAOYSA-N
XLogP1.75
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-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 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The IUPAC name of 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one (CID 135666821) is 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one.
What is the SMILES notation for 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The canonical SMILES for 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one is CCCCOc1ccc2[nH]c(=O)n3ncnc3c2c1.
What is the InChIKey of 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
The InChIKey is VBHDCDIPQAJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-3-6-19-9-4-5-11-10(7-9)12-14-8-15-17(12)13(18)16-11/h4-5,7-8H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one?
9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one has a molecular weight of 258.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one is sourced from PubChem (CID 135666821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).