Basic information
- CAS
305368-16-5- Standard SMILES
CSc1nc(NCc2n[nH]c(=O)c3ccccc23)n[nH]1- InChIKey
KJKLMIZOTRRWQB-UHFFFAOYSA-N- Molecular formula
- C12H12N6OS
- Average molar mass
- 288.33 g/mol
Names & identifiers
- Preferred name
- 4-({[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}methyl)-1(2H)-phthalazinone
- IUPAC
- 4-[[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]methyl]-2H-phthalazin-1-one
- English name
- 4-(([5-(Methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino)methyl)-1(2H)-phthalazinone
- Molecular formula
- C12H12N6OS
- Molecular weight
- 288.33
Names & synonyms
305368-16-54-({[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}methyl)-1(2H)-phthalazinoneMFCD001393814-[[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)amino]methyl]-2H-phthalazin-1-one4-({[5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino}methyl)-1,2-dihydrophthalazin-1-one4-(((5-(Methylsulfanyl)-1H-1,2,4-triazol-3-yl)amino)methyl)-1(2H)-phthalazinoneOprea1_557811SCHEMBL5159968AKOS0051002128D-0044-(((5-(Methylthio)-1H-1,2,4-triazol-3-yl)amino)methyl)phthalazin-1(2H)-one4-({[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
Show more names
1(2H)-Phthalazinone, 4-[[[5-(methylthio)-1H-1,2,4-triazol-3-yl]amino]methyl]-4-(([5-(Methylsulfanyl)-1H-1,2,4-triazol-3-yl]amino)methyl)-1(2H)-phthalazinone
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- 9.6 · 9.60±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers5 total
Carbone Scientific CO., LTD[email protected]
Ryan Scientific, Inc.[email protected]
BIONET-INTER[email protected]
MATRIX[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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