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

C15H17ClN4O — CID 2090922

IUPAC1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIInChI=1S/C15H17ClN4O/c1-2-3-6-9-19-14(21)11-7-4-5-8-12(11)20-13(10-16)17-18-15(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyGJBWWJWQHGCBCR-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.97
Rot. Bonds5

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

1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2090922) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2090922
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCCn1c(=O)c2ccccc2n2c(CCl)nnc12
InChIInChI=1S/C15H17ClN4O/c1-2-3-6-9-19-14(21)11-7-4-5-8-12(11)20-13(10-16)17-18-15(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyGJBWWJWQHGCBCR-UHFFFAOYSA-N
XLogP2.97
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
3,7-dibutyl-1-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]purine-2,6-dione
CID 36759312
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41432650
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 31432682
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2090922) is 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCCn1c(=O)c2ccccc2n2c(CCl)nnc12.
What is the InChIKey of 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is GJBWWJWQHGCBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-2-3-6-9-19-14(21)11-7-4-5-8-12(11)20-13(10-16)17-18-15(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 304.78 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2090922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).