Basic information
- Standard SMILES
CCCCc1nn(C(C(=O)OC)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1- InChIKey
QQPQDZVRKORKFL-UHFFFAOYSA-N- Molecular formula
- C48H43N7O3
- Average molar mass
- 765.9 g/mol
Names & identifiers
- Preferred name
- 5-n-Butyl-2-[alpha-(carbomethoxy)benzyl]-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]methyl]-3H-1,2,4-triazol-3-one
- IUPAC
- methyl 2-[3-butyl-5-oxo-4-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]-2-phenylacetate
Names & synonyms
SCHEMBL9145597QQPQDZVRKORKFL-UHFFFAOYSA-N5-n-Butyl-2-[alpha-(carbomethoxy)benzyl]-2,4-dihydro-4-[[2'-(N-trityltetrazol-5-yl)biphenyl-4-yl]methyl]-3H-1,2,4-triazol-3-one
Database identifiers
- PubChem CID
- 19939404
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,300
Related reactions
2 records
Compound notes
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