1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C11H9ClN4O — CID 2560531

IUPAC1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIInChI=1S/C11H9ClN4O/c1-15-10(17)7-4-2-3-5-8(7)16-9(6-12)13-14-11(15)16/h2-5H,6H2,1H3
InChIKeyHCHVBXJEWGACEA-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.32
Rot. Bonds1

About 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2560531) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2560531
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIInChI=1S/C11H9ClN4O/c1-15-10(17)7-4-2-3-5-8(7)16-9(6-12)13-14-11(15)16/h2-5H,6H2,1H3
InChIKeyHCHVBXJEWGACEA-UHFFFAOYSA-N
XLogP1.32
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2560531) is 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CCl)nnc12.
What is the InChIKey of 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HCHVBXJEWGACEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c1-15-10(17)7-4-2-3-5-8(7)16-9(6-12)13-14-11(15)16/h2-5H,6H2,1H3.
What are the key properties of 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 248.67 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2560531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).