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

C15H17ClN4O — CID 2125318

IUPAC1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIInChI=1S/C15H17ClN4O/c1-10(2)7-8-19-14(21)11-5-3-4-6-12(11)20-13(9-16)17-18-15(19)20/h3-6,10H,7-9H2,1-2H3
InChIKeyJLDUIAOAHGOFFT-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.83
Rot. Bonds4

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

1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2125318) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2125318
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIInChI=1S/C15H17ClN4O/c1-10(2)7-8-19-14(21)11-5-3-4-6-12(11)20-13(9-16)17-18-15(19)20/h3-6,10H,7-9H2,1-2H3
InChIKeyJLDUIAOAHGOFFT-UHFFFAOYSA-N
XLogP2.83
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.83
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-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2125318) is 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)CCn1c(=O)c2ccccc2n2c(CCl)nnc12.
What is the InChIKey of 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JLDUIAOAHGOFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-10(2)7-8-19-14(21)11-5-3-4-6-12(11)20-13(9-16)17-18-15(19)20/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 304.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2125318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).