Basic information
- CAS
825610-52-4- Standard SMILES
COc1ccc(-n2nnnc2SCC(=O)n2c3ccccc3c3ccccc32)cc1- InChIKey
YUIIOXUMHSEYTD-UHFFFAOYSA-N- Molecular formula
- C22H17N5O2S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.11029598
Names & identifiers
- Preferred name
- 1-Carbazol-9-yl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
- IUPAC
- 1-carbazol-9-yl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
- English name
- 4-(5-{[2-(9H-carbazol-9-yl)-2-oxoethyl]sulfanyl}-1H-tetraazol-1-yl)phenyl methyl ether
- Molecular formula
- C22H17N5O2S
- Molecular weight
- 415.47
Names & synonyms
1-(9H-carbazol-9-yl)-2-{[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone1-carbazol-9-yl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanoneSTK226370AKOS003337570AP-853/429404494-(5-{[2-(9H-carbazol-9-yl)-2-oxoethyl]sulfanyl}-1H-tetraazol-1-yl)phenyl methyl etherEthanone, 1-(9H-carbazol-9-yl)-2-[[1-(4-methoxyphenyl)-1H-tetrazol-5-yl]thio]-
Database identifiers
- CAS
825610-52-4- PubChem CID
- 5029861
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 580
Physicochemical properties
- Boiling point
- 602.7 · 602.7±65.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 0.13 · 0.13±0.10(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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