4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H14N4O — CID 16730341

IUPAC4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C17H14N4O/c1-12-18-19-17-20(11-13-7-3-2-4-8-13)16(22)14-9-5-6-10-15(14)21(12)17/h2-10H,11H2,1H3
InChIKeyAGFGRXKCGSEPDU-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.40
Rot. Bonds2

About 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16730341) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID16730341
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C17H14N4O/c1-12-18-19-17-20(11-13-7-3-2-4-8-13)16(22)14-9-5-6-10-15(14)21(12)17/h2-10H,11H2,1H3
InChIKeyAGFGRXKCGSEPDU-UHFFFAOYSA-N
XLogP2.40
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16730341) is 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AGFGRXKCGSEPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-12-18-19-17-20(11-13-7-3-2-4-8-13)16(22)14-9-5-6-10-15(14)21(12)17/h2-10H,11H2,1H3.
What are the key properties of 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 290.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16730341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).