4-Allyl-1-mercapto-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Basic information
- CAS
95028-49-2- Standard SMILES
C=CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12- InChIKey
HOAFKCJEEQOECV-UHFFFAOYSA-N- Molecular formula
- C12H10N4OS
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.05753213
Names & identifiers
- Preferred name
- 4-Allyl-1-mercapto-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
- IUPAC
- 4-prop-2-enyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Names & synonyms
95028-49-24-Allyl-1-mercapto-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one4-(prop-2-en-1-yl)-1-sulfanyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one4-prop-2-enyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-oneMLS001171023CHEMBL1478489SMR000588313SCHEMBL24324396BDBM80322cid_2363795DTXSID901333734HMS1763N12
Show more names
HMS2873N07VDA02849BDBM50548843MFCD03651680SBB038493AKOS000116304EBC-181048EN300-03440
Database identifiers
- CAS
95028-49-2- PubChem CID
- 2363795
- DTXSID
DTXSID901333734- ChEMBL
CHEMBL1478489
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 447
Experimental & physicochemical properties
Solubility35.7 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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