1-Pentabenzotriazole
Basic information
- CAS
69218-26-4- Standard SMILES
CCCCCn1nnc2ccccc21- InChIKey
LQLGITWCPFIIHP-UHFFFAOYSA-N- Molecular formula
- C11H15N3
- Average molar mass
- 189.26 g/mol
- Monoisotopic mass
- 189.12659749
Names & identifiers
- Preferred name
- 1-Pentabenzotriazole
- IUPAC
- 1-pentylbenzotriazole
Names & synonyms
1-PENTABENZOTRIAZOLE69218-26-4DTXSID00876484RefChem:232874DTXCID501014586CHEMBL5572361-Pentyl-1H-1,2,3-benzotriazoleSCHEMBL462848BDBM502346021-pentyl-1h-benzo[d][1,2,3]triazole
Database identifiers
- CAS
69218-26-4- PubChem CID
- 3708772
- DTXSID
DTXSID00876484- ChEMBL
CHEMBL557236- Nikkaji
- J585.497K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 172
Experimental & physicochemical properties
LogP3.22
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Compound notes
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