Basic information
- CAS
66354-98-1- Standard SMILES
COc1ccc2c(SCc3nn[nH]n3)c(-c3ccccc3)[nH]c2c1- InChIKey
LWINWUPFKQISOL-UHFFFAOYSA-N- Molecular formula
- C17H15N5OS
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.09973129
Names & identifiers
- Preferred name
- 1H-Indole, 6-methoxy-2-phenyl-3-((1H-tetrazol-5-ylmethyl)thio)-
- IUPAC
- 6-methoxy-2-phenyl-3-(2H-tetrazol-5-ylmethylsulfanyl)-1H-indole
- English name
- 6-Methoxy-2-phenyl-3-[(1H-tetrazol-5-yl)methylthio]-1H-indole
- Molecular formula
- C17H15N5OS
- Molecular weight
- 337.4
Names & synonyms
66354-98-1LCG 20151BRN 11659831H-INDOLE, 6-METHOXY-2-PHENYL-3-((1H-TETRAZOL-5-YLMETHYL)THIO)-6-Methoxy-2-phenyl-3-((1H-tetrazol-5-ylmethyl)thio)-1H-indoleDTXSID30216571RefChem:238846DTXCID60139062SCHEMBL311877426-Methoxy-2-phenyl-3-{[(2H-tetrazol-5-yl)methyl]sulfanyl}-1H-indoleLCG-201516-Methoxy-2-phenyl-3-[(1H-tetrazol-5-yl)methylthio]-1H-indole
Show more names
1H-Indole, 6-methoxy-2-phenyl-3-[(2H-tetrazol-5-ylmethyl)thio]-
Database identifiers
- CAS
66354-98-1- PubChem CID
- 47904
- DTXSID
DTXSID30216571- Nikkaji
- J64.792F
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 235 °C · 235 °C(Solv: ethanol (64-17-5))
- Boiling point
- 622 · 622.0±65.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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