6-isopropyl-3-(1H-tetraazol-5-yl)-4H-chromen-4-one
Basic information
- CAS
50743-59-4- Standard SMILES
CC(C)c1ccc2occ(-c3nn[nH]n3)c(=O)c2c1- InChIKey
OWGOLQNYJQWSJI-UHFFFAOYSA-N- Molecular formula
- C13H12N4O2
- Average molar mass
- 256.26 g/mol
- Monoisotopic mass
- 256.09602564
Names & identifiers
- Preferred name
- 6-isopropyl-3-(1H-tetraazol-5-yl)-4H-chromen-4-one
- IUPAC
- 6-propan-2-yl-3-(2H-tetrazol-5-yl)chromen-4-one
Names & synonyms
MLS0007065796-isopropyl-3-(1H-tetraazol-5-yl)-4H-chromen-4-oneHMS2596C0450743-59-4AG-690/12782096CHEMBL1509280DTXSID70358469HMS3381A03SMR0002261846-(Propan-2-yl)-3-(2H-tetrazol-5-yl)-4H-1-benzopyran-4-one
Database identifiers
- CAS
50743-59-4- PubChem CID
- 899289
- DTXSID
DTXSID70358469- ChEMBL
CHEMBL1509280
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 80.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 396
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Compound notes
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