2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

C13H16N4O2S — CID 66505553

IUPAC2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCOCCSc1nc2ncc3c(n2n1)CC(C)CC3=O
InChIInChI=1S/C13H16N4O2S/c1-8-5-10-9(11(18)6-8)7-14-12-15-13(16-17(10)12)20-4-3-19-2/h7-8H,3-6H2,1-2H3
InChIKeyJGCFNPYQEUUJHZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.63
Rot. Bonds4

About 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one

2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (PubChem CID 66505553) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
PubChem CID66505553
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
SMILESCOCCSc1nc2ncc3c(n2n1)CC(C)CC3=O
InChIInChI=1S/C13H16N4O2S/c1-8-5-10-9(11(18)6-8)7-14-12-15-13(16-17(10)12)20-4-3-19-2/h7-8H,3-6H2,1-2H3
InChIKeyJGCFNPYQEUUJHZ-UHFFFAOYSA-N
XLogP1.63
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one (CID 66505553) is 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is COCCSc1nc2ncc3c(n2n1)CC(C)CC3=O.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
The InChIKey is JGCFNPYQEUUJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-5-10-9(11(18)6-8)7-14-12-15-13(16-17(10)12)20-4-3-19-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one?
2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one has a molecular weight of 292.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-8-methyl-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 66505553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).