1,2,3-Benzotriazin-4-yl methyl sulfide
Basic information
- CAS
22305-56-2- Standard SMILES
CSc1nnnc2ccccc12- InChIKey
BEZAACQRPPJFMJ-UHFFFAOYSA-N- Molecular formula
- C8H7N3S
- Average molar mass
- 177.23 g/mol
- Monoisotopic mass
- 177.03606841
Names & identifiers
- Preferred name
- 1,2,3-Benzotriazin-4-yl methyl sulfide
- IUPAC
- 4-methylsulfanyl-1,2,3-benzotriazine
- English name
- 7-methylsulfanyl-8,9,10-triazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
- Molecular formula
- C8H7N3S
- Molecular weight
- 177.23
Names & synonyms
22305-56-21,2,3-Benzotriazin-4-yl methyl sulfideNSC 17809DTXSID60176851RefChem:214619DTXCID20993424-methylsulfanyl-1,2,3-benzotriazineNSC178094-(Methylthio)-1,2,3-benzotriazine1,2,3-Benzotriazine,4-(methylthio)-4-(methylsulfanyl)-1,2,3-benzotriazine4-(methylthio)benzo[d][1,2,3]triazine
Show more names
1,2,3-Benzotriazine, 4-(methylthio)-4-Methylsulfanyl-benzo[d][1,2,3]triazine7-methylsulfanyl-8,9,10-triazabicyclo[4.4.0]deca-1,3,5,7,9-pentaene
MLS002638571NSC-17809NCIStruc1_000125NCIStruc2_000296CHEMBL1531767HMS3095C10NCI17809CCG-37591
Database identifiers
- CAS
22305-56-2- PubChem CID
- 226882
- DTXSID
DTXSID60176851- ChEMBL
CHEMBL1531767
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 64 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 101 · 101-103 °C
- Boiling point
- 359.8 · 359.8±34.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 1.33 · 1.33±0.13(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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