Basic information
- CAS
400087-26-5- Standard SMILES
Cn1c(SCc2nc3cc(F)ccc3s2)nnc1-c1cc2c(-c3ccccc3)nn(C)c2s1- InChIKey
XDTBIULAUHGCAO-UHFFFAOYSA-N- Molecular formula
- C23H17FN6S3
- Average molar mass
- 492.6 g/mol
- Monoisotopic mass
- 492.06608625
Names & identifiers
- Preferred name
- 5-fluoro-2-{[(4-methyl-5-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-benzothiazole
- IUPAC
- 5-fluoro-2-[[4-methyl-5-(1-methyl-3-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
- English name
- 5-fluoro-2-({[4-methyl-5-(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzothiazole
- Molecular formula
- C23H17FN6S3
- Molecular weight
- 492.61
Names & synonyms
400087-26-55-fluoro-2-{[(4-methyl-5-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-benzothiazole5-fluoro-2-({[4-methyl-5-(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,3-benzothiazole5-fluoro-2-[[4-methyl-5-(1-methyl-3-phenylthieno[2,3-c]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazoleAKOS0051010217M-620S(5-fluoro-1,3-benzothiazol-2-yl)methyl 4-methyl-5-(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-4H-1,2,4-triazol-3-yl suBenzothiazole, 5-fluoro-2-[[[4-methyl-5-(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio]methyl]-
Database identifiers
- CAS
400087-26-5- PubChem CID
- 3841774
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 687
Physicochemical properties
- Boiling point
- 726.9 · 726.9±70.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 0.36 · 0.36±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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