1-Mercapto-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
Basic information
- CAS
127570-96-1- Standard SMILES
Cn1c(=O)c2ccccc2n2c(=S)[nH]nc12- InChIKey
AWMQHQDTPFMYHT-UHFFFAOYSA-N- Molecular formula
- C10H8N4OS
- Average molar mass
- 232.26 g/mol
- Monoisotopic mass
- 232.04188206
Names & identifiers
- Preferred name
- 1-Mercapto-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
- IUPAC
- 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
- English name
- 1-Mercapto-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
- Molecular formula
- C10H8N4OS
- Molecular weight
- 232.26
Names & synonyms
127570-96-11-Mercapto-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one4-methyl-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one1-mercapto-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-oneMFCD08271782MLS001173883SMR0005957654-methyl-1-thioxo-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one2,4-Dihydro-4-methyl-1-thioxo[1,2,4]triazolo[4,3-a]quinazolin-5(1H)-one[1,2,4]Triazolo[4,3-a]quinazolin-5(1H)-one,2,4-dihydro-4-methyl-1-thioxo-CHEMBL1581721
Show more names
[1,2,4]Triazolo[4,3-a]quinazolin-5(1H)-one, 2,4-dihydro-4-methyl-1-thioxo-
BDBM80320cid_7064071DTXSID30427706HMS2915O11CFA57096SBB023796STK350850AKOS000313471
Database identifiers
- CAS
127570-96-1- PubChem CID
- 7064071
- DTXSID
DTXSID30427706- ChEMBL
CHEMBL1581721
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 394
Experimental & physicochemical properties
Solubility>34.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 295 °C · 295 °C(Solv: ethanol (64-17-5); N,N-dimethylformamide (68-12-2))
- Boiling point
- 363.2 · 363.2±25.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 3.82 · 3.82±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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