Basic information
- CAS
540772-31-4- Standard SMILES
Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n(N)c1=O- InChIKey
KIJZXMUYOOYCQA-UHFFFAOYSA-N- Molecular formula
- C14H15N5O4S
- Average molar mass
- 349.37 g/mol
- Monoisotopic mass
- 349.08447515
Names & identifiers
- Preferred name
- 2-[(4-Amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-YL)sulfanyl]-N~1~-(2,3-dihydro-1,4-benzodioxin-6-YL)acetamide
- IUPAC
- 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
- English name
- 2-[(4-Amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
- Molecular formula
- C14H15N5O4S
- Molecular weight
- 349.37
Names & synonyms
ZINC00392204AKOS016356430AB00692544-012-[(4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide2-[(4-AMINO-6-METHYL-5-OXO-4,5-DIHYDRO-1,2,4-TRIAZIN-3-YL)SULFANYL]-N~1~-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ACETAMIDEAcetamide, 2-[(4-amino-4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-
Database identifiers
- CAS
540772-31-4- PubChem CID
- 853530
- EC Number
- 121-316-6
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- Density
- 1.622 · 1.622±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.822 · 11.822±0.20(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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