4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H23N5O — CID 15583215

IUPAC4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(CN3CCCCC3)nnc2n1Cc1ccccc1
InChIInChI=1S/C22H23N5O/c28-21-18-11-5-6-12-19(18)27-20(16-25-13-7-2-8-14-25)23-24-22(27)26(21)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyDQDHLWPGZYNVSJ-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.08
Rot. Bonds4

About 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 15583215) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID15583215
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(CN3CCCCC3)nnc2n1Cc1ccccc1
InChIInChI=1S/C22H23N5O/c28-21-18-11-5-6-12-19(18)27-20(16-25-13-7-2-8-14-25)23-24-22(27)26(21)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyDQDHLWPGZYNVSJ-UHFFFAOYSA-N
XLogP3.08
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 15583215) is 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(CN3CCCCC3)nnc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DQDHLWPGZYNVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c28-21-18-11-5-6-12-19(18)27-20(16-25-13-7-2-8-14-25)23-24-22(27)26(21)15-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2.
What are the key properties of 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 373.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 15583215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).