Basic information
- CAS
66354-94-7- Standard SMILES
Clc1ccc2[nH]c(-c3ccccc3)c(SCC3N=NN=N3)c2c1- InChIKey
KPIGZOYPTSEXKY-UHFFFAOYSA-N- Molecular formula
- C16H12ClN5S
- Average molar mass
- 341.8 g/mol
- Monoisotopic mass
- 341.0501943
Names & identifiers
- Preferred name
- 1H-Indole, 5-chloro-2-phenyl-3-((1H-tetrazol-5-ylmethyl)thio)-
- IUPAC
- 5-chloro-2-phenyl-3-(5H-tetrazol-5-ylmethylsulfanyl)-1H-indole
- English name
- 5-Chloro-2-phenyl-3-[(1H-tetrazol-5-yl)methylthio]-1H-indole
- Molecular formula
- C16H12ClN5S
- Molecular weight
- 341.82
Names & synonyms
LCS 22727BRN 116572166354-94-71H-INDOLE, 5-CHLORO-2-PHENYL-3-((1H-TETRAZOL-5-YLMETHYL)THIO)-5-Chloro-2-phenyl-3-((1H-tetrazol-5-ylmethyl)thio)-1H-indoleRefChem:238828DTXSID809849905-Chloro-2-phenyl-3-{[(5H-tetrazol-5-yl)methyl]sulfanyl}-1H-indoleLCS-227275-Chloro-2-phenyl-3-[(1H-tetrazol-5-yl)methylthio]-1H-indole1H-Indole, 5-chloro-2-phenyl-3-[(2H-tetrazol-5-ylmethyl)thio]-
Database identifiers
- CAS
66354-94-7- PubChem CID
- 47902
- DTXSID
DTXSID80984990
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 90.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Melting point
- 232 °C · 232 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 621.4 · 621.4±65.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 4.28 · 4.28±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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